CAS 327-78-6

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4 End Use APIs
25 Related Intermediates

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Also known as: 327-78-6, 1-chloro-4-isocyanato-2-(trifluoromethyl)benzene, 4-chloro-3-(trifluoromethyl)phenylisocyanate, Benzene, 1-chloro-4-isocyanato-2-(trifluoromethyl)-, 1-chloro-4-isocyanato-2-(trifluoromethyl) benzene, 4-chloro-3-trifluoromethylphenyl isocyanate

Molecular Formula

C₈H₃ClF₃NO

Molecular Weight

221.56 g/mol

InChI Key

NBJZEUQTGLSUOB-UHFFFAOYSA-N

FDA UNII

6TE36JKP7L

1 2D Structure

CAS 327-78-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-chloro-4-isocyanato-2-(trifluoromethyl)benzene

2.1.2 InChI

InChI=1S/C8H3ClF3NO/c9-7-2-1-5(13-4-14)3-6(7)8(10,11)12/h1-3H

2.1.3 InChI Key

NBJZEUQTGLSUOB-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=C(C=C1N=C=O)C(F)(F)F)Cl

2.2 Other Identifiers

2.2.1 UNII

6TE36JKP7L

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 327-78-6

2. 1-chloro-4-isocyanato-2-(trifluoromethyl)benzene

3. 4-chloro-3-(trifluoromethyl)phenylisocyanate

4. Benzene, 1-chloro-4-isocyanato-2-(trifluoromethyl)-

5. 1-chloro-4-isocyanato-2-(trifluoromethyl) Benzene

6. 4-chloro-3-trifluoromethylphenyl Isocyanate

7. Mfcd00013874

8. 1-chloro-4-isocyanato-2-trifluoromethyl-benzene

9. Thyl-benzene

10. 4-chloro-3-(trifluoromethoxy)phenyl Isocyanate

11. Ec 608-783-6

12. 6te36jkp7l

13. Schembl58303

14. Dtxsid70369818

15. Zinc152294

16. Act13191

17. Albb-007573

18. Bcp02638

19. Cs-m2757

20. 1-chloro-4-isocyanato-2-trifluorome

21. Geo-00821

22. Stk504633

23. Akos005063704

24. Am83172

25. 4-chloro-3-trifluoromethyphenylisocyanate

26. 3-trifluoromethyl-4-chlorophenylisocyanate

27. 4-chloro-3-trifluoromethylphenylisocyanate

28. 4chloro-3-trifluoromethylphenyl Isocyanate

29. As-18998

30. Bp-12634

31. Sy013445

32. 3-trifluoromethyl- 4-chlorophenylisocyanate

33. 3-trifluoromethyl-4-chloro-phenylisocyanate

34. 3-trifluoromethyl-4-chlorophenyl Isocyanate

35. 3-trifluoromethyl-4-chlorophenyl-isocyanate

36. 4-chloro-3-(trifloromethyl)phenyl Isocynate

37. 4-chloro-3-trifluoromethyl-phenylisocyanate

38. 4-chloro-3-trifluoromethylphenyl-isocyanate

39. 4-choro-3-trifluoromethyl-phenyl Isocyanate

40. 4-chloro-3-(trifluoromethyl)phenyl Isocynate

41. 4-chloro-3-trifluoromethyl-phenyl Isocyanate

42. 4-chloro-a,a,a-trifluoro-m-tolyl Isocyanate

43. 4chloro-3-(trifluoromethyl)phenyl Isocyanate

44. Bb 0260736

45. Ft-0602816

46. 3-(trifluoromethyl)-4-chlorophenyl Isocyanate

47. 4-chloro-3-(trifluoromethyl)-phenylisocyanate

48. 4-chloro-3-(trifluoromethyl)isocyanatobenzene

49. 4-chloro-3-(trifluoromethyl)phenyli Socyanate

50. 4-chloro-3-(trifluoromethyl)-phenyl Isocyanate

51. 1-chloro-4-isocyanato-2-(trifluoromethyl)-benzene

52. A821408

53. 1-chloranyl-4-isocyanato-2-(trifluoromethyl)benzene

54. 4-chloro-3-(trifluoromethyl)phenyl Isocyanate, 98%

55. W-200306

56. Isocyanic Acid 4-chloro-3-(trifluoromethyl)phenyl Ester

2.4 Create Date

2005-07-19

3 Chemical and Physical Properties

Molecular Formula	C₈H₃ClF₃NO
Molecular Weight	221.56 g/mol
XLogP3	5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Exact Mass	220.9855259 g/mol
Monoisotopic Mass	220.9855259 g/mol
Topological Polar Surface Area	29.4 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	250
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