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    Chloroprene

    PharmaCompass
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    2D Structure
    Also known as: 2-chlorobuta-1,3-diene, 2-chloro-1,3-butadiene, 126-99-8, 1,3-butadiene, 2-chloro-, Chlorobutadiene, 2-chlorobutadiene
    Molecular Formula
    C4H5Cl
    Molecular Weight
    88.53  g/mol
    InChI Key
    YACLQRRMGMJLJV-UHFFFAOYSA-N
    FDA UNII
    42L93DWV3A
    Toxic, possibly carcinogenic, monomer of neoprene, a synthetic rubber; causes damage to skin, lungs, CNS, kidneys, liver, blood cells and fetuses. Synonym: 2-chlorobutadiene.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-chlorobuta-1,3-diene
    2.1.2 InChI
    InChI=1S/C4H5Cl/c1-3-4(2)5/h3H,1-2H2
    2.1.3 InChI Key
    YACLQRRMGMJLJV-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C=CC(=C)Cl
    2.2 Other Identifiers
    2.2.1 UNII
    42L93DWV3A
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 2-chlorobuta-1,3-diene

    2. 2-chloro-1,3-butadiene

    3. 126-99-8

    4. 1,3-butadiene, 2-chloro-

    5. Chlorobutadiene

    6. 2-chlorobutadiene

    7. Neoprene

    8. Chloropreen

    9. Cloroprene

    10. 2-chlor-1,3-butadien

    11. Polychloroprene

    12. .beta.-chloroprene

    13. Chloropren

    14. 2-cloro-1,3-butadiene

    15. 2-chloor-1,3-butadieen

    16. 9010-98-4

    17. Nsc 18589

    18. 42l93dwv3a

    19. Chebi:39481

    20. Chloroprene (>96% Chloroprene)

    21. Chloroprene (99.6% Chloroprene)

    22. Nsc-18589

    23. Beta-chloroprene

    24. Chloropreen [dutch]

    25. Cloroprene [italian]

    26. 2-chloroprene

    27. Chloroprene Polymer

    28. Chloropren [german, Polish]

    29. Ccris 873

    30. Hsdb 1618

    31. 2-chlor-1,3-butadien [german]

    32. 2-chloor-1,3-butadieen [dutch]

    33. 2-cloro-1,3-butadiene [italian]

    34. Einecs 204-818-0

    35. Un1991

    36. Unii-42l93dwv3a

    37. Chloroprene, Uninhibited [forbidden]

    38. Chloroprene, Inhibited

    39. .beta.-chlorobutadiene

    40. Beta-chloroprene 2-chloro-1,3-butadiene

    41. Chloroprene, Uninhibited

    42. 2-chlorobutadiene 1,3

    43. Chloroprene [hsdb]

    44. Chloroprene [iarc]

    45. Ec 204-818-0

    46. Wln: 1uyg1u1

    47. Chloropren(german, Polish)

    48. Chembl555660

    49. Dtxsid5020316

    50. Bcp31738

    51. Nsc18589

    52. Zinc1561508

    53. Chloro-1,3-butadiene, 2-

    54. Akos028108417

    55. Un 1991

    56. Chloroprene 5000 Microg/ml In Methanol

    57. C19208

    58. C19502

    59. Q410871

    60. Chloroprene, Inhibited [un1991] [flammable Liquid, Poison]

    61. 2-chlorobuta-1,3-diene;2-chloro-1,3-butadiene;1,3-butadiene, 2-chloro-

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 88.53 g/mol
    Molecular Formula C4H5Cl
    XLogP32.3
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count0
    Rotatable Bond Count1
    Exact Mass88.0079779 g/mol
    Monoisotopic Mass88.0079779 g/mol
    Topological Polar Surface Area0 Ų
    Heavy Atom Count5
    Formal Charge0
    Complexity54.7
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 Absorption, Distribution and Excretion

    ... RAPIDLY ABSORBED BY SKIN ... .

    Lefaux, R. Practical Toxicology of Plastics. Cleveland: CRC Press Inc., 1968., p. 70

    4.2 Metabolism/Metabolites

    WHEN MIXT OF CHLOROPRENE IN AIR WAS PASSED THROUGH A MOUSE LIVER MICROSOMAL PREPN, A VOLATILE ALKYLATING METABOLITE WAS FORMED, AS DEMONSTRATED BY TRAPPING WITH 4-(4-NITROBENZYL)PYRIDINE.

    IARC. Monographs on the Evaluation of the Carcinogenic Risk of Chemicals to Humans. Geneva: World Health Organization, International Agency for Research on Cancer, 1972-PRESENT. (Multivolume work). Available at: https://monographs.iarc.fr/ENG/Classification/index.php, p. V19 137 (1979)

    4.3 Biological Half-Life

    No reports found; [TDR, p. 334]

    TDR - Ryan RP, Terry CE, Leffingwell SS (eds). Toxicology Desk Reference: The Toxic Exposure and Medical Monitoring Index, 5th Ed. Washington DC: Taylor & Francis, 1999., p. 334