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    Chemistry

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    Also known as: 864070-18-8, 4-[(5-bromo-2-chlorophenyl)methyl]phenol, Phenol, 4-[(5-bromo-2-chlorophenyl)methyl]-, Dapagliflozin impurity 39, Schembl17842, Dtxsid40726338
    Molecular Formula
    C13H10BrClO
    Molecular Weight
    297.57  g/mol
    InChI Key
    CSQCYSDEAYXXTN-UHFFFAOYSA-N
    CAS 864070-18-8
    1 2D Structure

    CAS 864070-18-8

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-[(5-bromo-2-chlorophenyl)methyl]phenol
    2.1.2 InChI
    InChI=1S/C13H10BrClO/c14-11-3-6-13(15)10(8-11)7-9-1-4-12(16)5-2-9/h1-6,8,16H,7H2
    2.1.3 InChI Key
    CSQCYSDEAYXXTN-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC(=CC=C1CC2=C(C=CC(=C2)Br)Cl)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 864070-18-8

    2. 4-[(5-bromo-2-chlorophenyl)methyl]phenol

    3. Phenol, 4-[(5-bromo-2-chlorophenyl)methyl]-

    4. Dapagliflozin Impurity 39

    5. Schembl17842

    6. Dtxsid40726338

    7. Amy31452

    8. Mfcd19441145

    9. Zinc85224782

    10. 4-(5-bromo-2-chloro-benzyl)-phenol

    11. Akos016008069

    12. Sb17546

    13. Ac-29064

    14. As-10217

    15. Da-22435

    16. 4-[(5-bromo-2-chloro-phenyl)methyl]phenol

    17. Cs-0141423

    18. Ft-0718315

    19. C76807

    2.3 Create Date
    2012-08-08
    3 Chemical and Physical Properties
    Molecular Weight 297.57 g/mol
    Molecular Formula C13H10BrClO
    XLogP34.8
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count1
    Rotatable Bond Count2
    Exact Mass295.96036 g/mol
    Monoisotopic Mass295.96036 g/mol
    Topological Polar Surface Area20.2 Ų
    Heavy Atom Count16
    Formal Charge0
    Complexity216
    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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