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`Page 1 of 16
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`NIH
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`U.S. National Library of Medicine
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`National Center for Biotechnology Information
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`Search Compounds
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`
`
` Cite this Record
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` Compound Summary for CID 2775922
`
`1582-24-7
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`
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`
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`STRUCTURE
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`VENDORS
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`LITERATURE
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`PATENTS
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`PubChem CID:
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`2775922
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`Chemical Names:
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`1582-24-7; 2,3,4,5,6-PENTAFLUOROBENZENEBORONIC ACID;
`Pentafluorophenylboronic acid; 2,3,4,5,6-PENTAFLUOROPHENYLBORONIC ACID;
`
`Pentafluorobenzeneboronic acid; Perfluorophenylboronic acid
`
`More...
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`Molecular Formula:
`
`Molecular Weight:
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`C H BF O
`6
`2
`5
`2
`211.882 g/mol
`
`InChI Key:
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`VASOMTXTRMYSKD-UHFFFAOYSA-N
`
`Safety Summary:
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`Laboratory Chemical Safety Summary (LCSS)
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`PUBCHEM
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`
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`COMPOUND
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`
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`1582-24-7
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`Create Date: 2005-07-19
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`https://pubchem.ncbi.nlm.nih.gov/compound/2775922
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`5/26/2017
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`MYLAN - Ex. 1034, p. 1
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`1582-24-7 | C6H2BF5O2 - PubChem
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`Page 2 of 16
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` Contents
`1 2D Structure
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`2 3D Status
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`3 Names and Identifiers
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`4 Chemical and Physical Properties
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`5 Related Records
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`6 Chemical Vendors
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`7 Safety and Hazards
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`8 Literature
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`9 Patents
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`10 Classification
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`11 Information Sources
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`https://pubchem.ncbi.nlm.nih.gov/compound/2775922
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`5/26/2017
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`MYLAN - Ex. 1034, p. 2
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`Page 3 of 16
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`1 2D Structure
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` Search
`
` Download
`
` Get Image
`
` Magnify
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` from PubChem
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`https://pubchem.ncbi.nlm.nih.gov/compound/2775922
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`5/26/2017
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`MYLAN - Ex. 1034, p. 3
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`Page 4 of 16
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`2 3D Status
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`Conformer generation is disallowed since MMFF94s unsupported element
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` from PubChem
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`https://pubchem.ncbi.nlm.nih.gov/compound/2775922
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`5/26/2017
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`MYLAN - Ex. 1034, p. 4
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`3 Names and Identifiers
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`3.1 Computed Descriptors
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`3.1.1 IUPAC Name
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`(2,3,4,5,6-pentafluorophenyl)boronic acid
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`3.1.2 InChI
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`InChI=1S/C6H2BF5O2/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h13-14H
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`3.1.3 InChI Key
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`VASOMTXTRMYSKD-UHFFFAOYSA-N
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`3.1.4 Canonical SMILES
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`B(C1=C(C(=C(C(=C1F)F)F)F)F)(O)O
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`3.2 Molecular Formula
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`C H BF O
`6
`2
`5
`2
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`3.3 Synonyms
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`3.3.1 Depositor-Supplied Synonyms
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`1. 1582-24-7
`2. 2,3,4,5,6-PENTAFLUOROBENZENEBORONIC ACID
`3. Pentafluorophenylboronic acid
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`4. 2,3,4,5,6-PENTAFLUOROPHENYLBORONIC ACID
`
` from PubChem
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` from PubChem
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` from PubChem
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` from PubChem
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` from PubChem
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`
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`11. AK-44491
`12. BORONIC ACID, B-(2,3,4,5,6-PENTAFLUOROPHENYL)-
`13. AC1MCQKY
`14. PubChem22760
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`
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`https://pubchem.ncbi.nlm.nih.gov/compound/2775922
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`5/26/2017
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`MYLAN - Ex. 1034, p. 5
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`5. Pentafluorobenzeneboronic acid
`6. Perfluorophenylboronic acid
`7. BORONIC ACID, (PENTAFLUOROPHENYL)-
`8.
`(2,3,4,5,6-pentafluorophenyl)boronic Acid
`9. MFCD01074663
`10. PC0869
`
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`15. rarechem ah pb 0049
`16.
`(perfluorophenyl)boronic acid
`17. C6H2BF5O2
`18. SCHEMBL125669
`19.
`(pentafluorophenyl)boronic acid
`20. pentafluorobenzeneboronicacid97%
`
`
` from PubChem
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`https://pubchem.ncbi.nlm.nih.gov/compound/2775922
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`5/26/2017
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`MYLAN - Ex. 1034, p. 6
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`4 Chemical and Physical Properties
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`4.1 Computed Properties
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`Property Name
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`Molecular Weight
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`Hydrogen Bond Donor Count
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`Hydrogen Bond Acceptor Count
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`Rotatable Bond Count
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`Complexity
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`CACTVS Substructure Key Fingerprint
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`Topological Polar Surface Area
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`Monoisotopic Mass
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`Exact Mass
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`Compound Is Canonicalized
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`Formal Charge
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`Heavy Atom Count
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`Defined Atom Stereocenter Count
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`Undefined Atom Stereocenter Count
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`Defined Bond Stereocenter Count
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`Undefined Bond Stereocenter Count
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`Isotope Atom Count
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`Covalently-Bonded Unit Count
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`Property Value
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`211.882 g/mol
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`2
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`7
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`1
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`191
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`AAADcQJgMcAAAAAAAAAAAAAAAAAAAAAAAAAw
`AAAAAAAAAAABAAAoCQAACAAACAAAEAgAAIAAA
`ACAAABAAAACAAAgAAAAiAAAAIgIICKAEBCAIAAgg
`AAIiAcAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA
`AA
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`40.5 A^2
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`212.007 g/mol
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`212.007 g/mol
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`true
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`0
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`14
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`0
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`0
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`0
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`0
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`0
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`1
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` from PubChem
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`4.2 Crystal Structures
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`CCDC Number
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`259105
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`Crystal Structure Data
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`DOI:10.5517/cc8pm7s
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`https://pubchem.ncbi.nlm.nih.gov/compound/2775922
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`Associated Article
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`DOI:10.1107/S1600536804022408
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` from The Cambridge Structural Database
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`https://pubchem.ncbi.nlm.nih.gov/compound/2775922
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`5/26/2017
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`MYLAN - Ex. 1034, p. 8
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`5 Related Records
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`5.1 Related Compounds with Annotation
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`CLICK TO LOAD...
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`5.2 Related Compounds
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`Same Parent, Exact
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`Mixtures, Components, and
`Neutralized Forms
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`4 records
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`4 records
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`Similar Compounds
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`13 records
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`5.3 Substances
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`5.3.1 Related Substances
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`All
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`Same
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`Mixture
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`83 records
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`77 records
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`6 records
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`5.3.2 Substances by Category
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`CLICK TO LOAD...
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` from PubChem
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` from PubChem
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` from PubChem
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`https://pubchem.ncbi.nlm.nih.gov/compound/2775922
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`5/26/2017
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`MYLAN - Ex. 1034, p. 9
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`5.4 Entrez Crosslinks
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`PubMed
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`2 records
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` from PubChem
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` from PubChem
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`https://pubchem.ncbi.nlm.nih.gov/compound/2775922
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`5/26/2017
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`MYLAN - Ex. 1034, p. 10
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`6 Chemical Vendors
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`CLICK TO LOAD...
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` from PubChem
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`https://pubchem.ncbi.nlm.nih.gov/compound/2775922
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`5/26/2017
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`MYLAN - Ex. 1034, p. 11
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`7 Safety and Hazards
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`7.1 Hazards Identification
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`7.1.1 GHS Classification
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`Signal: Warning
`GHS Hazard Statements
`Aggregated GHS information from 3 notifications provided by 26 companies to the ECHA C&L Inventory. Each
`notification may be associated with multiple companies.
`
`H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation - Category 2]
`H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation - Category 2A]
`H335 (96.15%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure;
`Respiratory tract irritation - Category 3]
`
`Information may vary between notifications depending on impurities, additives, and other factors. The
`percentage value in parenthesis indicates the notified classification ratio from all companies. Only Hazard
`Codes with percentage values above 10% are shown.
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`Precautionary Statement Codes
`P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313,
`P362, P403+P233, P405, and P501
`(The corresponding statement to each P-code can be found here.)
`
` from European Chemicals Agency - ECHA
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`https://pubchem.ncbi.nlm.nih.gov/compound/2775922
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`5/26/2017
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`MYLAN - Ex. 1034, p. 12
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`8 Literature
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`8.1 Depositor Provided PubMed Citations
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`CLICK TO LOAD...
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` from PubChem
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`https://pubchem.ncbi.nlm.nih.gov/compound/2775922
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`5/26/2017
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`MYLAN - Ex. 1034, p. 13
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`9 Patents
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`9.1 Depositor-Supplied Patent Identifiers
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`CLICK TO LOAD...
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` from PubChem
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`https://pubchem.ncbi.nlm.nih.gov/compound/2775922
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`5/26/2017
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`MYLAN - Ex. 1034, p. 14
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`10 Classification
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`10.1 Ontologies
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`10.1.1 WIPO IPC
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`CLICK TO LOAD...
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` from WIPO
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`https://pubchem.ncbi.nlm.nih.gov/compound/2775922
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`5/26/2017
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`MYLAN - Ex. 1034, p. 15
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`11 Information Sources
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`1. European Chemicals Agency - ECHA /source/European Chemicals Agency - ECHA
`1582-24-7
`https://echa.europa.eu/information-on-chemicals/cl-inventory-database/-/discli/details/160875
`https://echa.europa.eu/information-on-chemicals/cl-inventory-database/-/discli/details/160875
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`2. The Cambridge Structural Database /source/The Cambridge Structural Database
`The Cambridge Structural Database provides access to 3D structures of molecules determined experimentally using
`diffraction techniques.
`http://www.ccdc.cam.ac.uk/pages/Home.aspx http://www.ccdc.cam.ac.uk/pages/Home.aspx
`
`3. PubChem
`Data deposited in or computed by PubChem
`https://pubchem.ncbi.nlm.nih.gov https://pubchem.ncbi.nlm.nih.gov
`
`4. WIPO /source/WIPO
`International Patent Classification
`http://www.wipo.int/classifications/ipc/ http://www.wipo.int/classifications/ipc/
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`https://pubchem.ncbi.nlm.nih.gov/compound/2775922
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`5/26/2017
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`MYLAN - Ex. 1034, p. 16
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