CAS 433-97-6

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1 End Use APIs
35 Related Intermediates

Chemistry

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Also known as: 433-97-6, 2-trifluoromethylbenzoic acid, Alpha,alpha,alpha-trifluoro-o-toluic acid, O-trifluoromethylbenzoic acid, Benzoic acid, 2-(trifluoromethyl)-, Trifluoromethylbenzoic acid

Molecular Formula

C₈H₅F₃O₂

Molecular Weight

190.12 g/mol

InChI Key

FBRJYBGLCHWYOE-UHFFFAOYSA-N

FDA UNII

0R1CK7MZUA

1 2D Structure

CAS 433-97-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(trifluoromethyl)benzoic acid

2.1.2 InChI

InChI=1S/C8H5F3O2/c9-8(10,11)6-4-2-1-3-5(6)7(12)13/h1-4H,(H,12,13)

2.1.3 InChI Key

FBRJYBGLCHWYOE-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Other Identifiers

2.2.1 UNII

0R1CK7MZUA

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 2-tfmba

2. 2-trifluoromethylbenzoic Acid

3. O-trifluoromethylbenzoic Acid

4. Ortho-trifluormethylbenzoic Acid

2.3.2 Depositor-Supplied Synonyms

1. 433-97-6

2. 2-trifluoromethylbenzoic Acid

3. Alpha,alpha,alpha-trifluoro-o-toluic Acid

4. O-trifluoromethylbenzoic Acid

5. Benzoic Acid, 2-(trifluoromethyl)-

6. Trifluoromethylbenzoic Acid

7. O-(trifluoromethyl)benzoic Acid

8. 2-(trifluoromethyl)benzoate

9. 2-tfmba

10. Mfcd00002476

11. 0r1ck7mzua

12. 2-trifluoromethyl Benzoic Acid

13. O-(trifluoroformyl)benzoic Acid

14. 2-(trifluoroformyl)benzoic Acid

15. .alpha.,.alpha.,.alpha.-trifluoro-o-toluic Acid

16. Ortho-(trifluoromethyl)benzoic Acid

17. Nsc-88326

18. O-carboxybenzotrifluoride

19. A,a,a-trifluoro-o-toluic Acid

20. Unii-0r1ck7mzua

21. 2-trifluromethylbenzoic Acid

22. 2-(trifluoromethyl)benzoicacid

23. Einecs 207-093-9

24. Nsc 88326

25. Enamine_005364

26. Nciopen2_001264

27. O-trifluoromethyl Benzoic Acid

28. O-trifluoromethyl-benzoic Acid

29. Schembl221518

30. 2-trifluoromethyl-benzoic Acid

31. Ortho-trifluoromethylbenzoic Acid

32. Chebi:60694

33. Dtxsid90870537

34. Hms1409d18

35. Zinc156497

36. Act00674

37. Nsc88326

38. Ac7509

39. Stk946190

40. Akos000118808

41. 2-(trifluoromethyl)benzoic Acid, 98%

42. Ac-2625

43. Am61555

44. Benzoic Acid,(trifluoromethyl)-

45. Bs-4039

46. Cs-w015913

47. 137938-95-5

48. Sy002327

49. Db-023811

50. Db-030751

51. Ft-0608957

52. Ft-0695424

53. T1302

54. A913683

55. W-106233

56. Q27128431

57. Z56922112

58. F2191-0057

59. O-toluic Acid, .alpha.,.alpha.,.alpha.-trifluoro-

60. 2-(trifluoromethyl)benzoic Acid 100 Microg/ml In Acetonitrile

61. 2-(trifluoromethyl)benzoic;a,a,a-trifluoro-o-toluic Acid;alpha,alpha,alpha-trifluoro-o-toluic Acid

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₈H₅F₃O₂
Molecular Weight	190.12 g/mol
XLogP3	1.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Exact Mass	190.02416388 g/mol
Monoisotopic Mass	190.02416388 g/mol
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	200
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