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    CAS 6626-84-2

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    CAS 6626-84-2
    Also known as: 6626-84-2, Dimethyl 2-benzylidenemalonate, Dimethyl 2-benzylidenepropanedioate, Propanedioic acid, (phenylmethylene)-, dimethyl ester, Chembl2148166, 1,3-dimethyl 2-(phenylmethylidene)propanedioate
    Molecular Formula
    C12H12O4
    Molecular Weight
    220.22  g/mol
    InChI Key
    HPLVTKYRGZZXJF-UHFFFAOYSA-N
    1 2D Structure

    CAS 6626-84-2

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    dimethyl 2-benzylidenepropanedioate
    2.1.2 InChI
    InChI=1S/C12H12O4/c1-15-11(13)10(12(14)16-2)8-9-6-4-3-5-7-9/h3-8H,1-2H3
    2.1.3 InChI Key
    HPLVTKYRGZZXJF-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    COC(=O)C(=CC1=CC=CC=C1)C(=O)OC
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 6626-84-2

    2. Dimethyl 2-benzylidenemalonate

    3. Dimethyl 2-benzylidenepropanedioate

    4. Propanedioic Acid, (phenylmethylene)-, Dimethyl Ester

    5. Chembl2148166

    6. 1,3-dimethyl 2-(phenylmethylidene)propanedioate

    7. Malonic Acid, Benzylidene-, Dimethyl Ester

    8. Dimethyl Benzylidene Malonate

    9. Dimethyl2-benzylidenemalonate

    10. Schembl77732

    11. Dtxsid40288966

    12. Nsc58321

    13. Zinc1689019

    14. Bdbm50391679

    15. Mfcd00087288

    16. Nsc-58321

    17. Akos024333820

    18. As-59552

    19. Cs-0035640

    20. 2-benzylidene-propanedioic Acid Dimethyl Ester

    21. W12665

    2.3 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 220.22 g/mol
    Molecular Formula C12H12O4
    XLogP32.2
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count5
    Exact Mass220.07355886 g/mol
    Monoisotopic Mass220.07355886 g/mol
    Topological Polar Surface Area52.6 Ų
    Heavy Atom Count16
    Formal Charge0
    Complexity269
    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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