CAS 455-18-5

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Also known as: 455-18-5, Benzonitrile, 4-(trifluoromethyl)-, 4-trifluoromethylbenzonitrile, Alpha,alpha,alpha-trifluoro-p-tolunitrile, P-(trifluoromethyl)benzonitrile, P-trifluoromethylbenzonitrile

Molecular Formula

C₈H₄F₃N

Molecular Weight

171.12 g/mol

InChI Key

DRNJIKRLQJRKMM-UHFFFAOYSA-N

FDA UNII

XZK6HN6CLT

1 2D Structure

CAS 455-18-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-(trifluoromethyl)benzonitrile

2.1.2 InChI

InChI=1S/C8H4F3N/c9-8(10,11)7-3-1-6(5-12)2-4-7/h1-4H

2.1.3 InChI Key

DRNJIKRLQJRKMM-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=CC=C1C#N)C(F)(F)F

2.2 Other Identifiers

2.2.1 UNII

XZK6HN6CLT

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 455-18-5

2. Benzonitrile, 4-(trifluoromethyl)-

3. 4-trifluoromethylbenzonitrile

4. Alpha,alpha,alpha-trifluoro-p-tolunitrile

5. P-(trifluoromethyl)benzonitrile

6. P-trifluoromethylbenzonitrile

7. Benzonitrile, P-(trifluoromethyl)-

8. P-cyanobenzotrifluoride

9. Xzk6hn6clt

10. Alpha,alpha,alpha-trifluoro-4-toluonitrile

11. Nsc-88340

12. P-tolunitrile, Alpha,alpha,alpha-trifluoro-

13. A,a,a-trifluoro-p-tolunitrile

14. Nsc88340

15. Einecs 207-239-1

16. Mfcd00001826

17. Nsc 88340

18. Unii-xzk6hn6clt

19. 4-trifluoromethyl Benzonitrile

20. 4-trifluoromethyl-benzonitrile

21. Schembl524351

22. Dtxsid5060015

23. Benzonitrile, 4-trifluoromethyl-

24. Zinc164419

25. Act00246

26. 4-trifluoromethylbenzoic Acid Nitrile

27. Bbl027357

28. Stl374071

29. 4-(trifluoromethyl)benzonitrile, 99%

30. Akos008968242

31. Ac-4112

32. Am61543

33. Cs-w001930

34. Ps-8691

35. P-tolunitrile,.alpha.,.alpha.-trifluoro-

36. Db-024075

37. Ft-0616917

38. En300-79421

39. 55t185

40. .alpha.,.alpha.,.alpha.-trifluoro-p-toluonitrile

41. P-tolunitrile, .alpha.,.alpha.,.alpha.-trifluoro-

42. Q-200464

43. Z57899964

44. F0001-1230

45. 4-(trifluoromethyl)benzonitrile;4-trifluoromethylbenzonitrile

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₈H₄F₃N
Molecular Weight	171.12 g/mol
XLogP3	2.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Exact Mass	171.02958362 g/mol
Monoisotopic Mass	171.02958362 g/mol
Topological Polar Surface Area	23.8 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	192
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