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    CAS 333361-51-6

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    CAS 333361-51-6
    Also known as: 333361-51-6, 4-bromo-1-chloro-2-(4-methoxybenzyl)benzene, 4-bromo-1-chloro-2-[(4-methoxyphenyl)methyl]benzene, Dapagliflozin impurity 20, Schembl181109, Zinc113265646
    Molecular Formula
    C14H12BrClO
    Molecular Weight
    311.60  g/mol
    InChI Key
    QBMACPLNLMUFGJ-UHFFFAOYSA-N
    1 2D Structure

    CAS 333361-51-6

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-bromo-1-chloro-2-[(4-methoxyphenyl)methyl]benzene
    2.1.2 InChI
    InChI=1S/C14H12BrClO/c1-17-13-5-2-10(3-6-13)8-11-9-12(15)4-7-14(11)16/h2-7,9H,8H2,1H3
    2.1.3 InChI Key
    QBMACPLNLMUFGJ-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    COC1=CC=C(C=C1)CC2=C(C=CC(=C2)Br)Cl
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 333361-51-6

    2. 4-bromo-1-chloro-2-(4-methoxybenzyl)benzene

    3. 4-bromo-1-chloro-2-[(4-methoxyphenyl)methyl]benzene

    4. Dapagliflozin Impurity 20

    5. Schembl181109

    6. Zinc113265646

    7. Da-28143

    8. Cs-0165483

    9. Ft-0760389

    10. 1-bromo-4-chloro-3-(4-methoxybenzyl)benzene

    11. 4-bromo-1-chloro-2-(4-methoxybenzyl)-benzene

    12. 1-bromo-4-chloro-3-(4-methoxy-benzyl)-benzene

    13. 4-bromo-1-chloro-2-(4-methoxy-benzyl)-benzene

    14. 4-bromo-1 -chloro-2-(4-methoxv-benzyl)-benzene

    15. 4-bromo-1-chloro-2-(4-methoxybenzyl)benzene? (dapagliflozin Impurity Pound(c)

    2.3 Create Date
    2007-12-05
    3 Chemical and Physical Properties
    Molecular Weight 311.60 g/mol
    Molecular Formula C14H12BrClO
    XLogP35.1
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count1
    Rotatable Bond Count3
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area9.2
    Heavy Atom Count17
    Formal Charge0
    Complexity228
    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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