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    CAS 1195768-18-3

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    CAS 1195768-18-3
    Also known as: 1195768-18-3, 3-amino-2-fluoro-benzoic acid methyl ester, 3-amino-2-fluorobenzoic acid methyl ester, Methyl3-amino-2-fluorobenzoate, Benzoic acid, 3-amino-2-fluoro-, methyl ester, Schembl1126859
    Molecular Formula
    C8H8FNO2
    Molecular Weight
    169.15  g/mol
    InChI Key
    UOYDNSRSUSNCKS-UHFFFAOYSA-N
    1 2D Structure

    CAS 1195768-18-3

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    methyl 3-amino-2-fluorobenzoate
    2.1.2 InChI
    InChI=1S/C8H8FNO2/c1-12-8(11)5-3-2-4-6(10)7(5)9/h2-4H,10H2,1H3
    2.1.3 InChI Key
    UOYDNSRSUSNCKS-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    COC(=O)C1=C(C(=CC=C1)N)F
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1195768-18-3

    2. 3-amino-2-fluoro-benzoic Acid Methyl Ester

    3. 3-amino-2-fluorobenzoic Acid Methyl Ester

    4. Methyl3-amino-2-fluorobenzoate

    5. Benzoic Acid, 3-amino-2-fluoro-, Methyl Ester

    6. Schembl1126859

    7. Dtxsid80673195

    8. Methyl 3-amino-2-fluoro-benzoate

    9. Amy30204

    10. Bcp12561

    11. Vxb76818

    12. Mfcd12923265

    13. Zinc47202222

    14. Akos016006681

    15. Sb31638

    16. As-42407

    17. Db-061571

    18. Cs-0038763

    19. Ft-0660924

    20. M2868

    21. Z2208497489

    2.3 Create Date
    2010-07-21
    3 Chemical and Physical Properties
    Molecular Weight 169.15 g/mol
    Molecular Formula C8H8FNO2
    XLogP31.1
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count2
    Exact Mass169.05390666 g/mol
    Monoisotopic Mass169.05390666 g/mol
    Topological Polar Surface Area52.3 Ų
    Heavy Atom Count12
    Formal Charge0
    Complexity174
    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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