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    CAS 771-69-7

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 771-69-7, 2,3,4-trifluoronitrobenzene, 2,3,4-trifluoro-1-nitrobenzene, 4-nitro-1,2,3-trifluorobenzene, Benzene, 1,2,3-trifluoro-4-nitro-, Trifluoronitrobenzene
    Molecular Formula
    C6H2F3NO2
    Molecular Weight
    177.08  g/mol
    InChI Key
    ARCACZWMYGILNI-UHFFFAOYSA-N
    FDA UNII
    NKN86LZ8MM
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    1,2,3-trifluoro-4-nitrobenzene
    2.1.2 InChI
    InChI=1S/C6H2F3NO2/c7-3-1-2-4(10(11)12)6(9)5(3)8/h1-2H
    2.1.3 InChI Key
    ARCACZWMYGILNI-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC(=C(C(=C1[N+](=O)[O-])F)F)F
    2.2 Other Identifiers
    2.2.1 UNII
    NKN86LZ8MM
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 771-69-7

    2. 2,3,4-trifluoronitrobenzene

    3. 2,3,4-trifluoro-1-nitrobenzene

    4. 4-nitro-1,2,3-trifluorobenzene

    5. Benzene, 1,2,3-trifluoro-4-nitro-

    6. Trifluoronitrobenzene

    7. Nkn86lz8mm

    8. Mfcd00041546

    9. 2,3,4-trifluornitrobenzene

    10. 1,2,3-trifluoro-4-nitro-benzene

    11. Einecs 212-238-4

    12. Unii-nkn86lz8mm

    13. 1,2,3-trifluoronitrobenzene

    14. Schembl57498

    15. 2,3,4-trifluoro Nitrobenzene

    16. 2,3,4-trifluoro-nitrobenzene

    17. 2,3, 4-trifluoronitrobenzene

    18. Arcaczwmygilni-uhfffaoysa-

    19. Amy8658

    20. Dtxsid30227889

    21. Act00414

    22. Zinc1845704

    23. 2,3,4-trifluoronitrobenzene, 99%

    24. Akos006221877

    25. Ab01876

    26. Cs-w005136

    27. Ac-10203

    28. As-12427

    29. Db-019659

    30. A9773

    31. Ft-0609387

    32. T1539

    33. En300-64158

    34. W-104327

    35. 1,2,3-trifluoro-4-nitrobenzene;4-nitro-1,2,3-trifluorobenzene

    2.4 Create Date
    2005-03-27
    3 Chemical and Physical Properties
    Molecular Weight 177.08 g/mol
    Molecular Formula C6H2F3NO2
    XLogP32.1
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count0
    Exact Mass177.00376279 g/mol
    Monoisotopic Mass177.00376279 g/mol
    Topological Polar Surface Area45.8 Ų
    Heavy Atom Count12
    Formal Charge0
    Complexity184
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1