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    [3-(2-Cyanoacetyl)Phenyl] Diethyl Phosphate manufacturers and suppliers on PharmaCompass

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

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