CAS 654-70-6

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5 Suppliers, 5 End Use APIs, 33 Related Intermediates

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5 End Use APIs
33 Related Intermediates

Chemistry

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Also known as: 654-70-6, 5-amino-2-cyanobenzotrifluoride, 4-cyano-3-trifluoromethylaniline, 4-amino-2-trifluoromethylbenzonitrile, 2-cyano-5-aminobenzotrifluoride, Benzonitrile, 4-amino-2-(trifluoromethyl)-

Molecular Formula

C₈H₅F₃N₂

Molecular Weight

186.13 g/mol

InChI Key

PMDYLCUKSLBUHO-UHFFFAOYSA-N

FDA UNII

L47D9XHC08

1 2D Structure

CAS 654-70-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-amino-2-(trifluoromethyl)benzonitrile

2.1.2 InChI

InChI=1S/C8H5F3N2/c9-8(10,11)7-3-6(13)2-1-5(7)4-12/h1-3H,13H2

2.1.3 InChI Key

PMDYLCUKSLBUHO-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=C(C=C1N)C(F)(F)F)C#N

2.2 Other Identifiers

2.2.1 UNII

L47D9XHC08

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 654-70-6

2. 5-amino-2-cyanobenzotrifluoride

3. 4-cyano-3-trifluoromethylaniline

4. 4-amino-2-trifluoromethylbenzonitrile

5. 2-cyano-5-aminobenzotrifluoride

6. Benzonitrile, 4-amino-2-(trifluoromethyl)-

7. 4-cyano-3-(trifluoromethyl)aniline

8. 2-trifluoromethyl-4-aminobenzonitrile

9. Bicalutamide Aminobenzonitrile

10. L47d9xhc08

11. Mfcd00042155

12. Unii-l47d9xhc08

13. Bicalutamide Impurity D [ep]

14. 4-amino 2-trifluoromethyl Benzonitrile

15. 4-amino-2-trifluoromethyl Benzonitrile

16. Bicalutamide Impurity D

17. Bicalutamide Ep Impurity D

18. Ec 700-293-1

19. 4-amino-alpha,alpha,alpha-trifluoro-o-tolunitrile

20. Schembl110567

21. 5-amino2-cyanobenzotrifluoride

22. O-tolunitrile, 4-amino-alpha,alpha,alpha-trifluoro-

23. 4-cyano-3-trifluoromethylanilin

24. 5-aminno-2-cyanobenzotrifluoride

25. Pmdylcukslbuho-uhfffaoysa-

26. Dtxsid80215711

27. Pc1070l

28. 3-trifluoromethyl-4-cyano-aniline

29. 4-cyano-3-trifluoromethyl-aniline

30. Zinc162833

31. Act00952

32. Bcp01007

33. Cs-m3188

34. Stl480835

35. 4-amino-2-trifluromethyl Benzonitrile

36. 4-amino-2-trifluoromethyl-benzonitrile

37. 5-amino-2-cyanobenzotrifluoride-[d3]

38. Akos005063751

39. Ab01894

40. Ac-4021

41. Ps-8479

42. 4-amino-2-(trifluoromethyl)benzonitrile #

43. (2r)-2-hydroxyglutaric Acid Disodium Salt

44. Db-028680

45. A1213

46. A8877

47. Am20040963

48. Bicalutamide Impurity D [ep Impurity]

49. Ft-0619978

50. Ft-0652695

51. En300-92112

52. 4-amino-2-(trifluoromethyl)benzonitrile, 97%

53. 54a706

54. Q-100744

55. Q27282680

56. 4-amino-.alpha.,.alpha.,.alpha.-trifluoro-o-tolunitrile

57. O-tolunitrile, 4-amino-.alpha.,.alpha.,.alpha.-trifluoro-

2.4 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₈H₅F₃N₂
Molecular Weight	186.13 g/mol
XLogP3	1.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	0
Exact Mass	186.04048265 g/mol
Monoisotopic Mass	186.04048265 g/mol
Topological Polar Surface Area	49.8 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	227
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