CAS 1943-82-4

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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 Formula	C₉H₉NO
Molecular Weight	147.17 g/mol
XLogP3	2.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	147.068413911 g/mol
Monoisotopic Mass	147.068413911 g/mol
Topological Polar Surface Area	29.4 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	144
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1