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    Chemistry

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    Also known as: 2170880-59-6, Schembl21125336, Methyl 2-bromo-4-phenoxybenzoate
    Molecular Formula
    C14H11BrO3
    Molecular Weight
    307.14  g/mol
    InChI Key
    KRVLUHVEHIOJFK-UHFFFAOYSA-N
    CAS 2170880-59-6
    1 2D Structure

    CAS 2170880-59-6

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    methyl 2-bromo-4-phenoxybenzoate
    2.1.2 InChI
    InChI=1S/C14H11BrO3/c1-17-14(16)12-8-7-11(9-13(12)15)18-10-5-3-2-4-6-10/h2-9H,1H3
    2.1.3 InChI Key
    KRVLUHVEHIOJFK-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    COC(=O)C1=C(C=C(C=C1)OC2=CC=CC=C2)Br
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 2170880-59-6

    2. Schembl21125336

    3. Methyl 2-bromo-4-phenoxybenzoate

    2.3 Create Date
    2019-07-20
    3 Chemical and Physical Properties
    Molecular Weight 307.14 g/mol
    Molecular Formula C14H11BrO3
    XLogP34
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count4
    Exact Mass305.98916 g/mol
    Monoisotopic Mass305.98916 g/mol
    Topological Polar Surface Area35.5 Ų
    Heavy Atom Count18
    Formal Charge0
    Complexity276
    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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