1582-24-7 | C6H2BF5O2 - PubChem
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`Page 1 of 16
`
`NIH
`
`U.S. National Library of Medicine
`
`National Center for Biotechnology Information
`
`Search Compounds
`
`
`
` Cite this Record
`
` Compound Summary for CID 2775922
`
`1582-24-7
`
`
`
`
`
`
`
`STRUCTURE
`
`VENDORS
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`LITERATURE
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`PATENTS
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`PubChem CID:
`
`2775922
`
`Chemical Names:
`
`1582-24-7; 2,3,4,5,6-PENTAFLUOROBENZENEBORONIC ACID;
`Pentafluorophenylboronic acid; 2,3,4,5,6-PENTAFLUOROPHENYLBORONIC ACID;
`
`Pentafluorobenzeneboronic acid; Perfluorophenylboronic acid
`
`More...
`
`Molecular Formula:
`
`Molecular Weight:
`
`C H BF O
`6
`2
`5
`2
`211.882 g/mol
`
`InChI Key:
`
`VASOMTXTRMYSKD-UHFFFAOYSA-N
`
`Safety Summary:
`
`Laboratory Chemical Safety Summary (LCSS)
`
`PUBCHEM
`
`
`
`COMPOUND
`
`
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`1582-24-7
`
`Create Date: 2005-07-19
`
`https://pubchem.ncbi.nlm.nih.gov/compound/2775922
`
`5/26/2017
`
`MYLAN - Ex. 1034, p. 1
`
`
`
`Page 1 of 16
`
`NIH
`
`U.S. National Library of Medicine
`
`National Center for Biotechnology Information
`
`Search Compounds
`
`
`
` Cite this Record
`
` Compound Summary for CID 2775922
`
`1582-24-7
`
`
`
`
`
`
`
`STRUCTURE
`
`VENDORS
`
`LITERATURE
`
`PATENTS
`
`PubChem CID:
`
`2775922
`
`Chemical Names:
`
`1582-24-7; 2,3,4,5,6-PENTAFLUOROBENZENEBORONIC ACID;
`Pentafluorophenylboronic acid; 2,3,4,5,6-PENTAFLUOROPHENYLBORONIC ACID;
`
`Pentafluorobenzeneboronic acid; Perfluorophenylboronic acid
`
`More...
`
`Molecular Formula:
`
`Molecular Weight:
`
`C H BF O
`6
`2
`5
`2
`211.882 g/mol
`
`InChI Key:
`
`VASOMTXTRMYSKD-UHFFFAOYSA-N
`
`Safety Summary:
`
`Laboratory Chemical Safety Summary (LCSS)
`
`PUBCHEM
`
`
`
`COMPOUND
`
`
`
`1582-24-7
`
`Create Date: 2005-07-19
`
`https://pubchem.ncbi.nlm.nih.gov/compound/2775922
`
`5/26/2017
`
`MYLAN - Ex. 1034, p. 1
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`
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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
`
`5 Related Records
`
`6 Chemical Vendors
`
`7 Safety and Hazards
`
`8 Literature
`
`9 Patents
`
`10 Classification
`
`11 Information Sources
`
`https://pubchem.ncbi.nlm.nih.gov/compound/2775922
`
`5/26/2017
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`MYLAN - Ex. 1034, p. 2
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`
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`1582-24-7 | C6H2BF5O2 - PubChem
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`Page 3 of 16
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`1 2D Structure
`
` Search
`
` Download
`
` Get Image
`
` Magnify
`
` from PubChem
`
`https://pubchem.ncbi.nlm.nih.gov/compound/2775922
`
`5/26/2017
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`MYLAN - Ex. 1034, p. 3
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`
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`1582-24-7 | C6H2BF5O2 - PubChem
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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
`
`5/26/2017
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`MYLAN - Ex. 1034, p. 4
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`
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`1582-24-7 | C6H2BF5O2 - PubChem
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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
`
`(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
`
`3.1.3 InChI Key
`
`VASOMTXTRMYSKD-UHFFFAOYSA-N
`
`3.1.4 Canonical SMILES
`
`B(C1=C(C(=C(C(=C1F)F)F)F)F)(O)O
`
`3.2 Molecular Formula
`
`C H BF O
`6
`2
`5
`2
`
`3.3 Synonyms
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`3.3.1 Depositor-Supplied Synonyms
`
`1. 1582-24-7
`2. 2,3,4,5,6-PENTAFLUOROBENZENEBORONIC ACID
`3. Pentafluorophenylboronic acid
`
`4. 2,3,4,5,6-PENTAFLUOROPHENYLBORONIC ACID
`
` from PubChem
`
` from PubChem
`
` from PubChem
`
` from PubChem
`
` from PubChem
`
`
`
`11. AK-44491
`12. BORONIC ACID, B-(2,3,4,5,6-PENTAFLUOROPHENYL)-
`13. AC1MCQKY
`14. PubChem22760
`
`
`
`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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`1582-24-7 | C6H2BF5O2 - PubChem
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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
`
`
`15. rarechem ah pb 0049
`16.
`(perfluorophenyl)boronic acid
`17. C6H2BF5O2
`18. SCHEMBL125669
`19.
`(pentafluorophenyl)boronic acid
`20. pentafluorobenzeneboronicacid97%
`
`
` from PubChem
`
`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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`1582-24-7 | C6H2BF5O2 - PubChem
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`4 Chemical and Physical Properties
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`4.1 Computed Properties
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`Property Name
`
`Molecular Weight
`
`Hydrogen Bond Donor Count
`
`Hydrogen Bond Acceptor Count
`
`Rotatable Bond Count
`
`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
`
`2
`
`7
`
`1
`
`191
`
`AAADcQJgMcAAAAAAAAAAAAAAAAAAAAAAAAAw
`AAAAAAAAAAABAAAoCQAACAAACAAAEAgAAIAAA
`ACAAABAAAACAAAgAAAAiAAAAIgIICKAEBCAIAAgg
`AAIiAcAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA
`AA
`
`40.5 A^2
`
`212.007 g/mol
`
`212.007 g/mol
`
`true
`
`0
`
`14
`
`0
`
`0
`
`0
`
`0
`
`0
`
`1
`
` from PubChem
`
`4.2 Crystal Structures
`
`CCDC Number
`
`259105
`
`Crystal Structure Data
`
`DOI:10.5517/cc8pm7s
`
`https://pubchem.ncbi.nlm.nih.gov/compound/2775922
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`5/26/2017
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`MYLAN - Ex. 1034, p. 7
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`
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`1582-24-7 | C6H2BF5O2 - PubChem
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`Page 8 of 16
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`Associated Article
`
`DOI:10.1107/S1600536804022408
`
` from The Cambridge Structural Database
`
`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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`
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`1582-24-7 | C6H2BF5O2 - PubChem
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`5 Related Records
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`5.1 Related Compounds with Annotation
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`CLICK TO LOAD...
`
`5.2 Related Compounds
`
`Same Parent, Exact
`
`Mixtures, Components, and
`Neutralized Forms
`
`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
`
`5.3.1 Related Substances
`
`All
`
`Same
`
`Mixture
`
`83 records
`
`77 records
`
`6 records
`
`5.3.2 Substances by Category
`
`CLICK TO LOAD...
`
` from PubChem
`
` 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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`
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`5.4 Entrez Crosslinks
`
`PubMed
`
`2 records
`
` from PubChem
`
` 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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`
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`1582-24-7 | C6H2BF5O2 - PubChem
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`6 Chemical Vendors
`
`CLICK TO LOAD...
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` from PubChem
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`https://pubchem.ncbi.nlm.nih.gov/compound/2775922
`
`5/26/2017
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`MYLAN - Ex. 1034, p. 11
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`1582-24-7 | C6H2BF5O2 - PubChem
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`Page 12 of 16
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`7 Safety and Hazards
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`7.1 Hazards Identification
`
`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.
`
`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
`
`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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`1582-24-7 | C6H2BF5O2 - PubChem
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`Page 13 of 16
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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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`1582-24-7 | C6H2BF5O2 - PubChem
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`Page 14 of 16
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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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`1582-24-7 | C6H2BF5O2 - PubChem
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`Page 15 of 16
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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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`1582-24-7 | C6H2BF5O2 - PubChem
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`Page 16 of 16
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`11 Information Sources
`
`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
`
`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/
`
`https://pubchem.ncbi.nlm.nih.gov/compound/2775922
`
`5/26/2017
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`MYLAN - Ex. 1034, p. 16
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`
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