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Overview of CAS 2358-29-4

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4CH-013924
PharmaCompass
  • Chemistry
4CH-013924
Also known as: 2,3,6-trifluorobenzoic acid, 2358-29-4, 2,3,6-trifluorobenzoicacid, 2,3,6-trifluoro-benzoic acid, Benzoic acid, 2,3,6-trifluoro-, Mfcd00002409
Molecular Formula
C7H3F3O2
Molecular Weight
176.094  g/mol
InChI Key
MGUPHQGQNHDGNK-UHFFFAOYSA-N

1 2D Structure

4CH-013924

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2,3,6-trifluorobenzoic acid
2.1.2 InChI
InChI=1S/C7H3F3O2/c8-3-1-2-4(9)6(10)5(3)7(11)12/h1-2H,(H,11,12)
2.1.3 InChI Key
MGUPHQGQNHDGNK-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1=CC(=C(C(=C1F)C(=O)O)F)F
2.2 Synonyms
2.2.1 MeSH Synonyms

1. 2,3,6-tri-fluorobenzoic Acid

2. 2,3,6-trifluorobenzoic Acid

2.2.2 Depositor-Supplied Synonyms

1. 2,3,6-trifluorobenzoic Acid

2. 2358-29-4

3. 2,3,6-trifluorobenzoicacid

4. 2,3,6-trifluoro-benzoic Acid

5. Benzoic Acid, 2,3,6-trifluoro-

6. Mfcd00002409

7. Mguphqgqnhdgnk-uhfffaoysa-n

8. Pubchem1344

9. Ac1latme

10. Intermediates-zcf02628

11. Ac1q72bp

12. Ksc494k2n

13. Schembl365563

14. Acmc-209g41

15. 2,3,6-trifluoro Benzoic Acid

16. Rarechem Al Bo 0267

17. Ctk3j4526

18. Dtxsid00334236

19. Wt501

20. Zinc389505

21. Act12077

22. Albb-006400

23. Jrd-0289

24. Ks-00000l0e

25. Anw-25151

26. Ct-550

27. Sbb048193

28. Stk503895

29. 2,3,6-trifluorobenzoic Acid, 99%

30. Akos005762870

31. Ac-4007

32. Am62236

33. As01906

34. Cm12875

35. Cs-w008212

36. Lf10882

37. Mcule-7887492180

38. Rp23755

39. Tra0024868

40. Vz22169

41. Aj-20801

42. Ak-53868

43. An-12416

44. As-15000

45. Br-53868

46. N566

47. Sc-02717

48. Ab0015873

49. Db-046189

50. Rt-002055

51. St2415631

52. 2358-29-4 2,3,6-trifluorobenzoic Acid

53. 4ch-013924

54. Ft-0609481

55. St50407172

56. Tl800742011

57. A20080

58. M-4424

59. I01-3473

60. J-506896

2.3 Create Date
2005-03-27
3 Chemical and Physical Properties
Molecular Weight 176.094 g/mol
Molecular Formula C7H3F3O2
XLogP31.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Exact Mass176.009 g/mol
Monoisotopic Mass176.009 g/mol
Topological Polar Surface Area37.3 A^2
Heavy Atom Count12
Formal Charge0
Complexity186
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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