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    Technical details about CAS 126534-31-4, learn more about the structure, uses, toxicity, action, side effects and more

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    CAS 126534-31-4

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    Inke S.A: APIs manufacturing plant.

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    2D Structure
    1. Also known as: 126534-31-4, (1s)-2-chloro-1-(2,4-dichlorophenyl)ethanol, (s)-alpha-(chloromethyl)-2,4-dichlorobenzyl alcohol, Benzenemethanol, 2,4-dichloro-alpha-(chloromethyl)-, (alphas)-, Mfcd07776655, (1s)-2-chloro-1-(2,4-dichlorophenyl)ethan-1-ol
    Molecular Formula
    C8H7Cl3O
    Molecular Weight
    225.5  g/mol
    InChI Key
    XHEPANNURIQWRM-MRVPVSSYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (1S)-2-chloro-1-(2,4-dichlorophenyl)ethanol
    2.1.2 InChI
    InChI=1S/C8H7Cl3O/c9-4-8(12)6-2-1-5(10)3-7(6)11/h1-3,8,12H,4H2/t8-/m1/s1
    2.1.3 InChI Key
    XHEPANNURIQWRM-MRVPVSSYSA-N
    2.1.4 Canonical SMILES
    C1=CC(=C(C=C1Cl)Cl)C(CCl)O
    2.1.5 Isomeric SMILES
    C1=CC(=C(C=C1Cl)Cl)[C@@H](CCl)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 126534-31-4

    2. (1s)-2-chloro-1-(2,4-dichlorophenyl)ethanol

    3. (s)-alpha-(chloromethyl)-2,4-dichlorobenzyl Alcohol

    4. Benzenemethanol, 2,4-dichloro-alpha-(chloromethyl)-, (alphas)-

    5. Mfcd07776655

    6. (1s)-2-chloro-1-(2,4-dichlorophenyl)ethan-1-ol

    7. (s)-2,4-dichloro-alpha-(chloromethyl)-benzenemethanol

    8. Schembl6212874

    9. Amy38716

    10. Bfa53431

    11. Zinc2140830

    12. Bs-14861

    13. Db-097333

    14. D5115

    15. En300-87665

    16. (s)-2-chloro-(2',4'-dichlorophenyl)-1-ethanol

    17. (s)-2-chloro-1-(2,4-dichlorophenyl)ethan-1-ol

    18. (s)-2,4-dichloro-a-(chloromethyl)-benzenemethanol

    19. (s)-alpha-(chloromethyl)-2,4-dichlorobenzylalcohol

    20. (s)-2,4-dichloro-+/--(chloromethyl)benzyl Alcohol

    21. (s)-alpha-(chloromethyl)-2,4-dichlorobenzenemethanol

    22. (s)-2,4-dichloro-f Inverted Question Mark-(chloromethyl)benzyl Alcohol

    2.3 Create Date
    2006-01-25
    3 Chemical and Physical Properties
    Molecular Weight 225.5 g/mol
    Molecular Formula C8H7Cl3O
    XLogP32.9
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count1
    Rotatable Bond Count2
    Exact Mass223.956248 g/mol
    Monoisotopic Mass223.956248 g/mol
    Topological Polar Surface Area20.2 Ų
    Heavy Atom Count12
    Formal Charge0
    Complexity142
    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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