CAS 725-89-3

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1 End Use APIs
35 Related Intermediates

Chemistry

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Also known as: 725-89-3, Benzoic acid, 3,5-bis(trifluoromethyl)-, 3,5-di(trifluoromethyl)benzoic acid, Bis(3,5-trifluoromethyl)benzoic acid, 3,5-bis(trifluoromethyl) benzoic acid, Nn52l84t3a

Molecular Formula

C₉H₄F₆O₂

Molecular Weight

258.12 g/mol

InChI Key

HVFQJWGYVXKLTE-UHFFFAOYSA-N

FDA UNII

NN52L84T3A

1 2D Structure

CAS 725-89-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3,5-bis(trifluoromethyl)benzoic acid

2.1.2 InChI

InChI=1S/C9H4F6O2/c10-8(11,12)5-1-4(7(16)17)2-6(3-5)9(13,14)15/h1-3H,(H,16,17)

2.1.3 InChI Key

HVFQJWGYVXKLTE-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Other Identifiers

2.2.1 UNII

NN52L84T3A

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 725-89-3

2. Benzoic Acid, 3,5-bis(trifluoromethyl)-

3. 3,5-di(trifluoromethyl)benzoic Acid

4. Bis(3,5-trifluoromethyl)benzoic Acid

5. 3,5-bis(trifluoromethyl) Benzoic Acid

6. Nn52l84t3a

7. 3,5-bis-trifluoromethyl-benzoic Acid

8. Mfcd00000388

9. Nsc-88282

10. 3,5-bis-(trifluoromethyl)benzoic Acid

11. Einecs 211-970-1

12. Nsc 88282

13. 3.5-bis(trifluoromethyl)benzoic Acid

14. Brn 2058600

15. Nsc88282

16. Maybridge1_003411

17. Unii-nn52l84t3a

18. Schembl503980

19. Chembl3728871

20. Hms551d01

21. Hvfqjwgyvxklte-uhfffaoysa-

22. Torcetrapib Metabolite M1

23. Dtxsid20222808

24. 3,5-bistrifluoromethylbenzoic Acid

25. Zinc120054

26. Act04237

27. Cyclohexanecarboxaldehyde, 1-propyl-

28. 3,5-bis Trifluoro Methyl Benzoic Acid

29. 3,5-bis(-trifluoromethyl)benzoic Acid

30. 3,5-bis(trifluoromethyl)-benzoic Acid

31. Akos000120436

32. 3,5-di-(trifluoromethyl) Benzoic Acid

33. Ab00127

34. Ac-3901

35. Am61649

36. Ccg-240220

37. Cs-w012544

38. Ps-7386

39. 3,5-bis-(trifluoromethyl)-benzoic Acid

40. Sy016218

41. Db-055654

42. 3,5-bis(trifluoromethyl)benzoic Acid, 98%

43. Ft-0614456

44. 25b893

45. D70169

46. J-511237

47. W-104483

48. F0001-1846

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₉H₄F₆O₂
Molecular Weight	258.12 g/mol
XLogP3	3.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	1
Exact Mass	258.01154834 g/mol
Monoisotopic Mass	258.01154834 g/mol
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	273
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