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    CAS 99627-05-1

    PharmaCompass
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    2D Structure
    Also known as: 99627-05-1, Phenol, 3,4,5-trifluoro-, 3,4,5-trifluoro-phenol, 3,4,5-tris(fluoranyl)phenol, Mfcd00042427, Schembl156893
    Molecular Formula
    C6H3F3O
    Molecular Weight
    148.08  g/mol
    InChI Key
    ZRTWIJKGTUGZJY-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3,4,5-trifluorophenol
    2.1.2 InChI
    InChI=1S/C6H3F3O/c7-4-1-3(10)2-5(8)6(4)9/h1-2,10H
    2.1.3 InChI Key
    ZRTWIJKGTUGZJY-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=C(C=C(C(=C1F)F)F)O
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. 3,4,5-trifluorophenolate

    2.2.2 Depositor-Supplied Synonyms

    1. 99627-05-1

    2. Phenol, 3,4,5-trifluoro-

    3. 3,4,5-trifluoro-phenol

    4. 3,4,5-tris(fluoranyl)phenol

    5. Mfcd00042427

    6. Schembl156893

    7. Dtxsid00380718

    8. Act11699

    9. Zinc2584330

    10. Akos005063842

    11. 3,4,5-trifluorophenol, >=98.0%

    12. Ac-3820

    13. Cs-w013306

    14. As-14505

    15. Db-024311

    16. Am20050036

    17. Ft-0614148

    18. A19877

    19. 627t051

    20. J-511110

    2.3 Create Date
    2005-07-19
    3 Chemical and Physical Properties
    Molecular Weight 148.08 g/mol
    Molecular Formula C6H3F3O
    XLogP32
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count0
    Exact Mass148.01359920 g/mol
    Monoisotopic Mass148.01359920 g/mol
    Topological Polar Surface Area20.2 Ų
    Heavy Atom Count10
    Formal Charge0
    Complexity108
    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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