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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

CAS 327-78-6
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 Weight 221.56 g/mol
Molecular Formula C8H3ClF3NO
XLogP35
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Exact Mass220.9855259 g/mol
Monoisotopic Mass220.9855259 g/mol
Topological Polar Surface Area29.4 Ų
Heavy Atom Count14
Formal Charge0
Complexity250
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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