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    CAS 14719-83-6

    PharmaCompass
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    2D Structure
    Also known as: 14719-83-6, Methyl 4-chloro-3-nitrobenzate, 4-chloro-3-nitrobenzoic acid methyl ester, Benzoic acid, 4-chloro-3-nitro-, methyl ester, Methyl-4-chloro-3-nitrobenzoate, Mfcd00016989
    Molecular Formula
    C8H6ClNO4
    Molecular Weight
    215.59  g/mol
    InChI Key
    XRTKWPWDSUNLHS-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    methyl 4-chloro-3-nitrobenzoate
    2.1.2 InChI
    InChI=1S/C8H6ClNO4/c1-14-8(11)5-2-3-6(9)7(4-5)10(12)13/h2-4H,1H3
    2.1.3 InChI Key
    XRTKWPWDSUNLHS-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    COC(=O)C1=CC(=C(C=C1)Cl)[N+](=O)[O-]
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 14719-83-6

    2. Methyl 4-chloro-3-nitrobenzate

    3. 4-chloro-3-nitrobenzoic Acid Methyl Ester

    4. Benzoic Acid, 4-chloro-3-nitro-, Methyl Ester

    5. Methyl-4-chloro-3-nitrobenzoate

    6. Mfcd00016989

    7. Schembl51755

    8. Methyl4-chloro-3-nitrobenzate

    9. Methyl-3-nitro-4-chlorobenzoate

    10. Methyl 3-nitro-4-chlorobenzoate

    11. Xrtkwpwdsunlhs-uhfffaoysa-

    12. Dtxsid40352833

    13. Methyl 4-chloro-3-nitro-benzoate

    14. Zinc152974

    15. Albb-019975

    16. Bbl009126

    17. Stk409484

    18. Akos000265829

    19. Cs-w014886

    20. Ps-6192

    21. Ac-13716

    22. Bp-21348

    23. Sy019035

    24. 3-nitro-4-chlorobenzoic Acid Methyl Ester

    25. 4-chloro-3-nitro-benzoic Acid Methyl Ester

    26. Db-012876

    27. Ft-0628626

    28. M1779

    29. O11935

    30. 719m836

    31. A808621

    32. J-008324

    33. Q63395955

    34. F3145-1469

    35. 1,6-dimethyl-4-(4-nitro-phenyl)-2-oxo-1,2,3,4-tetrahydro-pyrimidine-5-carboxylicacidethylester

    2.3 Create Date
    2005-07-08
    3 Chemical and Physical Properties
    Molecular Weight 215.59 g/mol
    Molecular Formula C8H6ClNO4
    XLogP32.1
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count2
    Exact Mass214.9985354 g/mol
    Monoisotopic Mass214.9985354 g/mol
    Topological Polar Surface Area72.1 Ų
    Heavy Atom Count14
    Formal Charge0
    Complexity240
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1