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    Chemistry

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    Also known as: 1360568-68-8, Schembl17755, Cs-0165112, (5-bromo-2-chlorophenyl)(4-hydroxyphenyl)methanone? (empagliflozin impurity pound(c)
    Molecular Formula
    C13H8BrClO2
    Molecular Weight
    311.56  g/mol
    InChI Key
    BSKHBYQWMYSDHW-UHFFFAOYSA-N
    CAS 1360568-68-8
    1 2D Structure

    CAS 1360568-68-8

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (5-bromo-2-chlorophenyl)-(4-hydroxyphenyl)methanone
    2.1.2 InChI
    InChI=1S/C13H8BrClO2/c14-9-3-6-12(15)11(7-9)13(17)8-1-4-10(16)5-2-8/h1-7,16H
    2.1.3 InChI Key
    BSKHBYQWMYSDHW-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC(=CC=C1C(=O)C2=C(C=CC(=C2)Br)Cl)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1360568-68-8

    2. Schembl17755

    3. Cs-0165112

    4. (5-bromo-2-chlorophenyl)(4-hydroxyphenyl)methanone? (empagliflozin Impurity Pound(c)

    2.3 Create Date
    2012-11-30
    3 Chemical and Physical Properties
    Molecular Weight 311.56 g/mol
    Molecular Formula C13H8BrClO2
    XLogP34.1
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count2
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area37.3
    Heavy Atom Count17
    Formal Charge0
    Complexity277
    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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