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    CAS 515-83-3

    PharmaCompass
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    2D Structure
    Also known as: 515-83-3, Chloral alcoholate, Ethanol, 2,2,2-trichloro-1-ethoxy-, Chloral semiacetal, Ethanol chloral hemiacetal, Chloral ethylalcoholate
    Molecular Formula
    C4H7Cl3O2
    Molecular Weight
    193.45  g/mol
    InChI Key
    DLHWKJDYXPNWAI-UHFFFAOYSA-N
    FDA UNII
    JU3I94Z61H
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2,2,2-trichloro-1-ethoxyethanol
    2.1.2 InChI
    InChI=1S/C4H7Cl3O2/c1-2-9-3(8)4(5,6)7/h3,8H,2H2,1H3
    2.1.3 InChI Key
    DLHWKJDYXPNWAI-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCOC(C(Cl)(Cl)Cl)O
    2.2 Other Identifiers
    2.2.1 UNII
    JU3I94Z61H
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Chloral Alcoholate

    2. Chloral Semiacetal

    2.3.2 Depositor-Supplied Synonyms

    1. 515-83-3

    2. Chloral Alcoholate

    3. Ethanol, 2,2,2-trichloro-1-ethoxy-

    4. Chloral Semiacetal

    5. Ethanol Chloral Hemiacetal

    6. Chloral Ethylalcoholate

    7. Trichloroacetaldehyde Monoethylacetal

    8. Chloral, Ethyl Hemiacetal

    9. Ju3i94z61h

    10. Nsc-8411

    11. Chloralalkoholat

    12. Chloralalkoholat [czech]

    13. 1-ethoxy-2,2,2-trichloroethanol

    14. Nsc 8411

    15. Einecs 208-211-1

    16. Ethanol, 1-ethoxy-2,2,2-trichloro-

    17. Brn 1209355

    18. Unii-ju3i94z61h

    19. Wln: Gxggyqo2

    20. Schembl492511

    21. 2,2-trichloro-1-ethoxyethanol

    22. Chloral Alcoholate [mi]

    23. Dtxsid90870577

    24. Nsc8411

    25. 2.2.2-trichloro-1-ethoxyethanol

    26. Ethanol,2,2-trichloro-1-ethoxy-

    27. 2.2.2-trichloro-1-ethoxy Ethanol

    28. 2,2,2-trichloro-1-ethoxy Ethanol

    29. Mfcd00013668

    30. Akos015918432

    31. Chloral Alcoholate, (+/-)-

    32. Bp-13084

    33. Db-051993

    34. Ft-0607725

    35. Q27281702

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 193.45 g/mol
    Molecular Formula C4H7Cl3O2
    XLogP31.8
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count2
    Exact Mass191.951163 g/mol
    Monoisotopic Mass191.951163 g/mol
    Topological Polar Surface Area29.5 Ų
    Heavy Atom Count9
    Formal Charge0
    Complexity80.4
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1