CAS 454-92-2

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Also known as: 454-92-2, M-trifluoromethylbenzoic acid, 3-trifluoromethylbenzoic acid, Benzoic acid, 3-(trifluoromethyl)-, Alpha,alpha,alpha-trifluoro-m-toluic acid, 3-carboxybenzotrifluoride

Molecular Formula

C₈H₅F₃O₂

Molecular Weight

190.12 g/mol

InChI Key

FQXQBFUUVCDIRK-UHFFFAOYSA-N

FDA UNII

930H336M90

1 2D Structure

CAS 454-92-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-(trifluoromethyl)benzoic acid

2.1.2 InChI

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

2.1.3 InChI Key

FQXQBFUUVCDIRK-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Other Identifiers

2.2.1 UNII

930H336M90

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 3-(trifluoromethyl)benzoate

2. 3-tfm

3. 3-tfmba

4. 3-trifluoromethylbenzoate

5. 3-trifluoromethylbenzoate, Sodium Salt

6. 3-trifluoromethylbenzoate, Sodium Salt, Carboxy-(11)c-labeled

7. 3-trifluoromethylbenzoate, Thallium Salt

8. M-trifluoromethylbenzoic Acid

9. Meta-trifluoromethylbenzoate

10. Ortho-trifluoromethylbenzoate

2.3.2 Depositor-Supplied Synonyms

1. 454-92-2

2. M-trifluoromethylbenzoic Acid

3. 3-trifluoromethylbenzoic Acid

4. Benzoic Acid, 3-(trifluoromethyl)-

5. Alpha,alpha,alpha-trifluoro-m-toluic Acid

6. 3-carboxybenzotrifluoride

7. M-(trifluoromethyl)benzoic Acid

8. 3-trifluoromethyl-benzoic Acid

9. 3-(trifluoromethyl)benzoicacid

10. 3-tfmba

11. Mfcd00002519

12. M-(trifluoroformyl)benzoic Acid

13. Chebi:60695

14. 3-(trifluoromethyl)-benzoic Acid

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

16. Nsc-43025

17. 930h336m90

18. M-toluic Acid, .alpha.,.alpha.,.alpha.-trifluoro-

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

20. M-carboxybenzotrifluoride

21. Unii-930h336m90

22. Einecs 207-230-2

23. Nsc 43025

24. M-trifluorometylbenzoic Acid

25. Dsstox_cid_21460

26. Dsstox_rid_79741

27. Dsstox_gsid_41460

28. Schembl40186

29. Chembl66551

30. 3-trifluoromethyl Benzoic Acid

31. Meta-trifluoromethylbenzoic Acid

32. Dtxsid2041460

33. Meta-trifluoromethyl Benzoic Acid

34. Fqxqbfuuvcdirk-uhfffaoysa-

35. 3-(trifluoromethyl) Benzoic Acid

36. Act00892

37. Albb-022842

38. Nsc43025

39. Zinc2504353

40. Tox21_300654

41. Stk946189

42. Akos000118820

43. 3-(trifluoromethyl)benzoic Acid, 99%

44. Ac-2637

45. Cs-w009200

46. Ps-8388

47. Ncgc00248130-01

48. Ncgc00254562-01

49. Cas-454-92-2

50. Sy002359

51. Trifluoromethyl)benzoic Acid, M-(

52. Alpha,alpha,alpha-tri-fluoro-m-toluic Acid

53. M-toluic Acid,.alpha.,.alpha.-trifluoro-

54. Db-024071

55. A1711

56. Am20040506

57. Ft-0613928

58. M-toluic Acid, Alpha,alpha,alpha-trifluoro-

59. T1034

60. 454t922

61. Ao-801/41077429

62. W-106134

63. Q27128433

64. F0001-1229

65. Z219997452

66. 3-(trifluoromethyl)benzoicacid;3-(trifluoromethyl)benzoic Acid

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₈H₅F₃O₂
Molecular Weight	190.12 g/mol
XLogP3	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