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    BUILDING BLOCK

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    Chemistry

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    Also known as: [3-(2-cyanoacetyl)phenyl] diethyl phosphate, Beta-ketonitrile 5h, Chembl226711, Bdbm16190, Zinc14960889, Phosphoric acid, 3-(cyanoacetyl)phenyl diethyl ester
    Molecular Formula
    C13H16NO5P
    Molecular Weight
    297.24  g/mol
    InChI Key
    QAKLCHHPNCSIJW-UHFFFAOYSA-N
    [3-(2-Cyanoacetyl)Phenyl] Diethyl Phosphate
    1 2D Structure

    [3-(2-Cyanoacetyl)Phenyl] Diethyl Phosphate

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [3-(2-cyanoacetyl)phenyl] diethyl phosphate
    2.1.2 InChI
    InChI=1S/C13H16NO5P/c1-3-17-20(16,18-4-2)19-12-7-5-6-11(10-12)13(15)8-9-14/h5-7,10H,3-4,8H2,1-2H3
    2.1.3 InChI Key
    QAKLCHHPNCSIJW-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCOP(=O)(OCC)OC1=CC=CC(=C1)C(=O)CC#N
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. [3-(2-cyanoacetyl)phenyl] Diethyl Phosphate

    2. Beta-ketonitrile 5h

    3. Chembl226711

    4. Bdbm16190

    5. Zinc14960889

    6. Phosphoric Acid, 3-(cyanoacetyl)phenyl Diethyl Ester

    2.3 Create Date
    2007-09-14
    3 Chemical and Physical Properties
    Molecular Weight 297.24 g/mol
    Molecular Formula C13H16NO5P
    XLogP31.2
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count8
    Exact Mass297.07660961 g/mol
    Monoisotopic Mass297.07660961 g/mol
    Topological Polar Surface Area85.6 Ų
    Heavy Atom Count20
    Formal Charge0
    Complexity406
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

    BUILDING BLOCK

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