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    CAS 443-88-9

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 443-88-9, 2,6-dimethylfluorobenzene, 2-fluoro-m-xylene, 1,3-dimethyl-2-fluorobenzene, 1-fluoro-2,6-dimethylbenzene, Benzene, 2-fluoro-1,3-dimethyl-
    Molecular Formula
    C8H9F
    Molecular Weight
    124.15  g/mol
    InChI Key
    JTAUTNBVFDTYTI-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-fluoro-1,3-dimethylbenzene
    2.1.2 InChI
    InChI=1S/C8H9F/c1-6-4-3-5-7(2)8(6)9/h3-5H,1-2H3
    2.1.3 InChI Key
    JTAUTNBVFDTYTI-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=C(C(=CC=C1)C)F
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 443-88-9

    2. 2,6-dimethylfluorobenzene

    3. 2-fluoro-m-xylene

    4. 1,3-dimethyl-2-fluorobenzene

    5. 1-fluoro-2,6-dimethylbenzene

    6. Benzene, 2-fluoro-1,3-dimethyl-

    7. Einecs 207-144-5

    8. 2-fluoro-1,3-dimethyl-benzene

    9. Mfcd00039215

    10. 2-fluoro-3-methyltoluene

    11. 2,6-dimethylfluorobenzene?

    12. Schembl130382

    13. 3,5-dimethyl-4-fluorobenzene

    14. Dtxsid80196112

    15. Act00498

    16. Zinc2168349

    17. 1,3-dimethyl-2-fluorobenzene 98%

    18. Bbl100905

    19. Stl554699

    20. 2-fluoro-1,3-dimethylbenzene, 97%

    21. Akos005145671

    22. Cs-w013524

    23. Ps-11932

    24. Db-027696

    25. Am20040486

    26. F0402

    27. Ft-0612440

    28. En300-77736

    29. J-507513

    2.3 Create Date
    2005-03-27
    3 Chemical and Physical Properties
    Molecular Weight 124.15 g/mol
    Molecular Formula C8H9F
    XLogP32.8
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count1
    Rotatable Bond Count0
    Exact Mass124.068828449 g/mol
    Monoisotopic Mass124.068828449 g/mol
    Topological Polar Surface Area0 Ų
    Heavy Atom Count9
    Formal Charge0
    Complexity80.6
    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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