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Overview of CAS 321-21-1

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4CH-017851
PharmaCompass
  • Chemistry
4CH-017851
Also known as: 321-21-1, 4-fluoro-o-toluic acid, 2-methyl-4-fluorobenzoic acid, 4-fluoro-2-methylbenzoicacid, 4-fluoro-2-methyl-benzoic acid, Benzoic acid, 4-fluoro-2-methyl-
Molecular Formula
C8H7FO2
Molecular Weight
154.14  g/mol
InChI Key
KDXOONIQRUZGSY-UHFFFAOYSA-N

1 2D Structure

4CH-017851

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
4-fluoro-2-methylbenzoic acid
2.1.2 InChI
InChI=1S/C8H7FO2/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4H,1H3,(H,10,11)
2.1.3 InChI Key
KDXOONIQRUZGSY-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC1=C(C=CC(=C1)F)C(=O)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 321-21-1

2. 4-fluoro-o-toluic Acid

3. 2-methyl-4-fluorobenzoic Acid

4. 4-fluoro-2-methylbenzoicacid

5. 4-fluoro-2-methyl-benzoic Acid

6. Benzoic Acid, 4-fluoro-2-methyl-

7. Mfcd04115880

8. 4-fluoro-2-methylbenzoic Acid, 99%

9. Pubchem1327

10. Ac1myqb1

11. 2-carboxy-5-fluorotoluene

12. Acmc-209hr6

13. Schembl543572

14. Ambz0018

15. Rarechem Al Be 0506

16. 4-fluoro-2-methyl Benzoic Acid

17. Molarch Ma_010058

18. Ks-00000civ

19. Dtxsid40397486

20. Kdxooniqruzgsy-uhfffaoysa-n

21. Wt073

22. Acn-s004181

23. Act12039

24. Bcp24604

25. Jrd-1381

26. Zinc2527803

27. Anw-27280

28. Cf-486

29. Sbb062990

30. 4-fluoro-2-methylbenzoic Acid, 95%

31. Akos005063937

32. Ac-3980

33. As01874

34. As04999

35. Cm12767

36. Fs-2198

37. Lf10865

38. Ls10581

39. Rp17837

40. Tra0084493

41. Vz28999

42. Aj-38155

43. Ak-34672

44. Br-34672

45. Sc-03435

46. Sy006136

47. 321-21-1 4-fluoro-2-methylbenzoic Acid

48. Ab0017953

49. Ab1005913

50. Db-031135

51. St2405787

52. Tc-116025

53. 4ch-017851

54. Am20061239

55. Cs-0020153

56. F0559

57. Ft-0631950

58. Mfcd04115880 (98%)

59. M-3125

60. Ae-562/43053313

61. I01-0010

62. J-018641

63. J-515345

2.3 Create Date
2005-09-12
3 Chemical and Physical Properties
Molecular Weight 154.14 g/mol
Molecular Formula C8H7FO2
XLogP31.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass154.043 g/mol
Monoisotopic Mass154.043 g/mol
Topological Polar Surface Area37.3 A^2
Heavy Atom Count11
Formal Charge0
Complexity158
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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