CAS 455-24-3

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1 End Use APIs
35 Related Intermediates

Chemistry

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Also known as: 455-24-3, 4-trifluoromethylbenzoic acid, P-trifluoromethylbenzoic acid, Benzoic acid, 4-(trifluoromethyl)-, Alpha,alpha,alpha-trifluoro-p-toluic acid, 4-trifluoromethyl benzoic acid

Molecular Formula

C₈H₅F₃O₂

Molecular Weight

190.12 g/mol

InChI Key

SWKPKONEIZGROQ-UHFFFAOYSA-N

FDA UNII

KA05X8S21Z

1 2D Structure

CAS 455-24-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-(trifluoromethyl)benzoic acid

2.1.2 InChI

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

2.1.3 InChI Key

SWKPKONEIZGROQ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=CC=C1C(=O)O)C(F)(F)F

2.2 Other Identifiers

2.2.1 UNII

KA05X8S21Z

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 4-tfmba

2. P-trifluoromethylbenzoic Acid

3. Para-(trifluoromethyl)benzoic Acid

2.3.2 Depositor-Supplied Synonyms

1. 455-24-3

2. 4-trifluoromethylbenzoic Acid

3. P-trifluoromethylbenzoic Acid

4. Benzoic Acid, 4-(trifluoromethyl)-

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

6. 4-trifluoromethyl Benzoic Acid

7. P-carboxybenzotrifluoride

8. 4-trifluoromethyl-benzoic Acid

9. P-trifluoroformylbenzoic Acid

10. Ka05x8s21z

11. Chebi:60696

12. Mfcd00002562

13. Nsc-88327

14. .alpha.,.alpha.,.alpha.-trifluoro-p-toluic Acid

15. A,a,a-trifluoro-p-toluic Acid

16. 4-(trifluoromethyl)benzoicacid

17. 3ae

18. Einecs 207-242-8

19. Nsc 88327

20. Tfmba

21. Enamine_005626

22. Nciopen2_001327

23. Unii-ka05x8s21z

24. Schembl78879

25. Paratrifluoromethylbenzoic Acid

26. Chembl443234

27. P-(trifluoromethyl)benzoic Acid

28. Dtxsid0060018

29. 4-(trifluoromethyl)-benzoic Acid

30. Hms1409p16

31. Para-(trifluoromethyl)benzoic Acid

32. Nsc88327

33. Zinc6661362

34. Stl169371

35. Tecovirimat Metabolite (tfmba)

36. Akos000118809

37. 4-(trifluoromethyl)benzoic Acid, 98%

38. Ac-2487

39. Bs-4038

40. Cs-w015914

41. Sb13067

42. Bp-11456

43. Sy001624

44. Db-024077

45. Am20060101

46. Ft-0619542

47. T1145

48. En300-17345

49. A20140

50. D70992

51. Ao-801/41077414

52. W-106130

53. Q27128434

54. F0001-1231

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₈H₅F₃O₂
Molecular Weight	190.12 g/mol
XLogP3	3.1
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	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