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    CAS 376592-58-4

    BUILDING BLOCK

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    2D Structure
    Also known as: 376592-58-4, 3-(5-chloro-2-hydroxy-3-nitrophenyl)benzoic acid, Ln3aff6ly4, 5'-chloro-2'-hydroxy-3'-nitro-(1,1'-biphenyl)-3-carboxylic acid, 5'-chloro-2'-hydroxy-3'-nitro[1,1'-biphenyl]-3-carboxylic acid, 5'-chloro-2'-hydroxy-3'-nitro(1,1'-biphenyl)-3-carboxylic acid
    Molecular Formula
    C13H8ClNO5
    Molecular Weight
    293.66  g/mol
    InChI Key
    PGNTVCRTPYDGRN-UHFFFAOYSA-N
    FDA UNII
    LN3AFF6LY4
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-(5-chloro-2-hydroxy-3-nitrophenyl)benzoic acid
    2.1.2 InChI
    InChI=1S/C13H8ClNO5/c14-9-5-10(12(16)11(6-9)15(19)20)7-2-1-3-8(4-7)13(17)18/h1-6,16H,(H,17,18)
    2.1.3 InChI Key
    PGNTVCRTPYDGRN-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC(=CC(=C1)C(=O)O)C2=C(C(=CC(=C2)Cl)[N+](=O)[O-])O
    2.2 Other Identifiers
    2.2.1 UNII
    LN3AFF6LY4
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 376592-58-4

    2. 3-(5-chloro-2-hydroxy-3-nitrophenyl)benzoic Acid

    3. Ln3aff6ly4

    4. 5'-chloro-2'-hydroxy-3'-nitro-(1,1'-biphenyl)-3-carboxylic Acid

    5. 5'-chloro-2'-hydroxy-3'-nitro[1,1'-biphenyl]-3-carboxylic Acid

    6. 5'-chloro-2'-hydroxy-3'-nitro(1,1'-biphenyl)-3-carboxylic Acid

    7. Unii-ln3aff6ly4

    8. Amy804

    9. Schembl2404465

    10. Dtxsid30610510

    11. 5'-chloro-2'-hydroxy-3'-nitro-[1,1'-biphenyl]-3-carboxylicacid

    12. Bcp14188

    13. Cs-b0771

    14. Mfcd13184302

    15. Zinc36377904

    16. Akos016004357

    17. Ds-3721

    18. Ac-30854

    19. Db-069582

    20. Ft-0654505

    21. F11837

    22. A823812

    23. 3-(5-chloranyl-3-nitro-2-oxidanyl-phenyl)benzoic Acid

    24. [1,1'-biphenyl]-3-carboxylic Acid,5'-chloro-2'-hydroxy-3'-nitro-

    25. 5'-chloro-2'-hydoxy-3'-nitro-(1,1'-biphenyl)-3-carboxylic Acid

    26. [1,1'-biphenyl]-3-carboxylic Acid, 5'-chloro-2'-hydroxy-3'-nitro-

    2.4 Create Date
    2007-12-05
    3 Chemical and Physical Properties
    Molecular Weight 293.66 g/mol
    Molecular Formula C13H8ClNO5
    XLogP33.7
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count2
    Exact Mass293.0091000 g/mol
    Monoisotopic Mass293.0091000 g/mol
    Topological Polar Surface Area103 Ų
    Heavy Atom Count20
    Formal Charge0
    Complexity385
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1