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    Chemistry

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    Also known as: 123982-81-0, 3-[(1s)-1-aminoethyl]phenol, (s)-3-(1-amino-ethyl)-phenol, Phenol, 3-[(1s)-1-aminoethyl]-, Phenol,3-[(1s)-1-aminoethyl]-, 3-[(s)-1-aminoethyl]phenol
    Molecular Formula
    C8H11NO
    Molecular Weight
    137.18  g/mol
    InChI Key
    WFRNDUQAIZJRPZ-LURJTMIESA-N
    CAS 123982-81-0
    1 2D Structure

    CAS 123982-81-0

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-[(1S)-1-aminoethyl]phenol
    2.1.2 InChI
    InChI=1S/C8H11NO/c1-6(9)7-3-2-4-8(10)5-7/h2-6,10H,9H2,1H3/t6-/m0/s1
    2.1.3 InChI Key
    WFRNDUQAIZJRPZ-LURJTMIESA-N
    2.1.4 Canonical SMILES
    CC(C1=CC(=CC=C1)O)N
    2.1.5 Isomeric SMILES
    C[C@@H](C1=CC(=CC=C1)O)N
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 123982-81-0

    2. 3-[(1s)-1-aminoethyl]phenol

    3. (s)-3-(1-amino-ethyl)-phenol

    4. Phenol, 3-[(1s)-1-aminoethyl]-

    5. Phenol,3-[(1s)-1-aminoethyl]-

    6. 3-[(s)-1-aminoethyl]phenol

    7. Schembl43452

    8. (s)-3-(1-aminoethyl)-phenol

    9. Cs-b0172

    10. Zinc11920645

    11. Akos010401601

    12. Cs-13975

    13. En300-89249

    14. N13189

    15. A933325

    2.3 Create Date
    2007-02-07
    3 Chemical and Physical Properties
    Molecular Weight 137.18 g/mol
    Molecular Formula C8H11NO
    XLogP30.9
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count1
    Exact Mass137.084063974 g/mol
    Monoisotopic Mass137.084063974 g/mol
    Topological Polar Surface Area46.2 Ų
    Heavy Atom Count10
    Formal Charge0
    Complexity105
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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