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    CAS 1943-82-4

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    CAS 1943-82-4
    Also known as: 1943-82-4, (2-isocyanatoethyl)benzene, Phenylethyl isocyanate, 2-phenylethyl isocyanate, 2-phenylethylisocyanate, 2-isocyanatoethylbenzene
    Molecular Formula
    C9H9NO
    Molecular Weight
    147.17  g/mol
    InChI Key
    HACRKYQRZABURO-UHFFFAOYSA-N
    FDA UNII
    W78MJV7AIA
    1 2D Structure

    CAS 1943-82-4

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-isocyanatoethylbenzene
    2.1.2 InChI
    InChI=1S/C9H9NO/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2
    2.1.3 InChI Key
    HACRKYQRZABURO-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC=C(C=C1)CCN=C=O
    2.2 Other Identifiers
    2.2.1 UNII
    W78MJV7AIA
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Phenylethyl Isocyanate

    2.3.2 Depositor-Supplied Synonyms

    1. 1943-82-4

    2. (2-isocyanatoethyl)benzene

    3. Phenylethyl Isocyanate

    4. 2-phenylethyl Isocyanate

    5. 2-phenylethylisocyanate

    6. 2-isocyanatoethylbenzene

    7. Phenylethylisocyanate

    8. Benzene, (2-isocyanatoethyl)-

    9. Chebi:60067

    10. W78mjv7aia

    11. (2-isocyanato-ethyl)-benzene

    12. Mfcd00037044

    13. 2-phenethyl Isocyanate

    14. Isocyanic Acid Phenethyl Ester

    15. Isocyanic Acid 2-phenylethyl Ester

    16. Phenylethyl-isocyanat

    17. Phenylethyl-isocyanate

    18. Phenyl Ethyl Isocyanate

    19. 2-phenylethyl-isocyanate

    20. Unii-w78mjv7aia

    21. 2-phenyl Ethyl Isocyanate

    22. Ss--phenylethyl Isocyanate

    23. 2-isocyanato-ethyl-benzene

    24. Epitope Id:140103

    25. (2-phenyl)ethyl Isocyanate

    26. Ec 413-080-0

    27. Phenethyl Isocyanate, 98%

    28. Schembl5918

    29. .beta.-phenylethyl Isocyanate

    30. Chembl2074871

    31. Dtxsid10173052

    32. Albb-007537

    33. Amy37072

    34. Zinc2384722

    35. Bdbm50073656

    36. Stk504606

    37. Akos003384170

    38. Isocyanic Acid, Phenethyl Ester

    39. Db-021500

    40. Bb 0253959

    41. Ft-0604633

    42. P1677

    43. D92144

    44. 943p824

    45. J-500826

    46. Q27127052

    47. F2160-0015

    2.4 Create Date
    2005-08-08
    3 Chemical and Physical Properties
    Molecular Weight 147.17 g/mol
    Molecular Formula C9H9NO
    XLogP32.9
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count3
    Exact Mass147.068413911 g/mol
    Monoisotopic Mass147.068413911 g/mol
    Topological Polar Surface Area29.4 Ų
    Heavy Atom Count11
    Formal Charge0
    Complexity144
    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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