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    CAS 3970-35-2

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 3970-35-2, Benzoic acid, 2-chloro-3-nitro-, 2-chloro-3-nitrobenzoicacid, 2-chloro-3-nitro-benzoic acid, Mfcd00007069, 2-chloro-3-carboxynitrobenzene
    Molecular Formula
    C7H4ClNO4
    Molecular Weight
    201.56  g/mol
    InChI Key
    JRQDVRIQJJPHEQ-UHFFFAOYSA-N
    FDA UNII
    KG8W66PX35
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-chloro-3-nitrobenzoic acid
    2.1.2 InChI
    InChI=1S/C7H4ClNO4/c8-6-4(7(10)11)2-1-3-5(6)9(12)13/h1-3H,(H,10,11)
    2.1.3 InChI Key
    JRQDVRIQJJPHEQ-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC(=C(C(=C1)[N+](=O)[O-])Cl)C(=O)O
    2.2 Other Identifiers
    2.2.1 UNII
    KG8W66PX35
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 3970-35-2

    2. Benzoic Acid, 2-chloro-3-nitro-

    3. 2-chloro-3-nitrobenzoicacid

    4. 2-chloro-3-nitro-benzoic Acid

    5. Mfcd00007069

    6. 2-chloro-3-carboxynitrobenzene

    7. Kg8w66px35

    8. Nsc-92742

    9. Nsc92742

    10. Nitrochlorbenzoesaure

    11. Einecs 223-590-3

    12. Nsc 92742

    13. Unii-kg8w66px35

    14. 2-chloro-3-nitrobenzic Acid

    15. 2-chloro-3-nitrobezoic Acid

    16. 3-nitro-2-chlorobenzoic Acid

    17. Schembl309038

    18. Schembl8263377

    19. 2-chloro-3-carboxy-nitrobenzene

    20. Dtxsid30192785

    21. Zinc156414

    22. Act00339

    23. Bcp06453

    24. Cl8035

    25. 2-chloro-3-nitrobenzoic Acid, 99%

    26. Akos007930613

    27. Ac-2797

    28. Cs-w009146

    29. Gs-3205

    30. Ac-25995

    31. Sy002946

    32. Db-031381

    33. Mesalazine Impurity Q [ep Impurity]

    34. A6628

    35. Am20050231

    36. Ft-0611733

    37. 970c352

    38. W-106409

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 201.56 g/mol
    Molecular Formula C7H4ClNO4
    XLogP31.9
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count1
    Exact Mass200.9828853 g/mol
    Monoisotopic Mass200.9828853 g/mol
    Topological Polar Surface Area83.1 Ų
    Heavy Atom Count13
    Formal Charge0
    Complexity227
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1