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    CAS 37742-98-6

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    CAS 37742-98-6
    Also known as: 37742-98-6, 4-bromo-2,2-diphenylbutanoic acid, 4-bromo-2,2-diphenylbutyricacid, Na0atv0sqd, 37742-12-4, Benzeneacetic acid, a-(2-bromoethyl)-a-phenyl-
    Molecular Formula
    C16H15BrO2
    Molecular Weight
    319.19  g/mol
    InChI Key
    GFIYIIRFIODLLU-UHFFFAOYSA-N
    FDA UNII
    NA0ATV0SQD
    1 2D Structure

    CAS 37742-98-6

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-bromo-2,2-diphenylbutanoic acid
    2.1.2 InChI
    InChI=1S/C16H15BrO2/c17-12-11-16(15(18)19,13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,18,19)
    2.1.3 InChI Key
    GFIYIIRFIODLLU-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC=C(C=C1)C(CCBr)(C2=CC=CC=C2)C(=O)O
    2.2 Other Identifiers
    2.2.1 UNII
    NA0ATV0SQD
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 37742-98-6

    2. 4-bromo-2,2-diphenylbutanoic Acid

    3. 4-bromo-2,2-diphenylbutyricacid

    4. Na0atv0sqd

    5. 37742-12-4

    6. Benzeneacetic Acid, A-(2-bromoethyl)-a-phenyl-

    7. Einecs 253-648-3

    8. Unii-na0atv0sqd

    9. Schembl395172

    10. Dtxsid20191181

    11. 4-bromo-2,2-diphenyl-butyric Acid

    12. Zinc2379642

    13. Bbl103969

    14. Mfcd01321300

    15. Stl557779

    16. Akos005254450

    17. 4-bromanyl-2,2-diphenyl-butanoic Acid

    18. Ds-0940

    19. Ac-13030

    20. Db-049185

    21. B3597

    22. Ft-0617728

    23. Ft-0660926

    24. O11168

    25. 742b986

    26. A823850

    27. Sr-01000944698

    28. Alpha-(2-bromoethyl)-alpha-phenylbenzeneacetic Acid

    29. Sr-01000944698-1

    30. W-106518

    2.4 Create Date
    2005-07-19
    3 Chemical and Physical Properties
    Molecular Weight 319.19 g/mol
    Molecular Formula C16H15BrO2
    XLogP34
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count5
    Exact Mass318.02554 g/mol
    Monoisotopic Mass318.02554 g/mol
    Topological Polar Surface Area37.3 Ų
    Heavy Atom Count19
    Formal Charge0
    Complexity273
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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