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Overview of CAS 7499-07-2

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4CH-015883
PharmaCompass
  • Chemistry
4CH-015883
Also known as: 7499-07-2, 4-chloro-2-methylbenzoicacid, 4-chloro-o-toluic acid, Benzoic acid, 4-chloro-2-methyl-, 2-methyl-4-chlorobenzoic acid, 4-chloro-2-methyl-benzoic acid
Molecular Formula
C8H7ClO2
Molecular Weight
170.592  g/mol
InChI Key
XXFKOBGFMUIWDH-UHFFFAOYSA-N

1 2D Structure

4CH-015883

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
4-chloro-2-methylbenzoic acid
2.1.2 InChI
InChI=1S/C8H7ClO2/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4H,1H3,(H,10,11)
2.1.3 InChI Key
XXFKOBGFMUIWDH-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC1=C(C=CC(=C1)Cl)C(=O)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 7499-07-2

2. 4-chloro-2-methylbenzoicacid

3. 4-chloro-o-toluic Acid

4. Benzoic Acid, 4-chloro-2-methyl-

5. 2-methyl-4-chlorobenzoic Acid

6. 4-chloro-2-methyl-benzoic Acid

7. Sbb052764

8. Nsc407521

9. Pubchem4570

10. Acmc-1bjnb

11. O-toluic Acid, 4-chloro-

12. Ksc497q4r

13. Schembl109654

14. Ctk3j7848

15. Ks-00000crd

16. Dtxsid60324678

17. Molport-000-147-080

18. Xxfkobgfmuiwdh-uhfffaoysa-n

19. Zinc160567

20. Ac1l8967

21. Act07373

22. Anw-51173

23. Cl8113

24. Fc1110

25. Mfcd00045852

26. 4-chloro-2-methylbenzoic Acid, 96%

27. Akos005258514

28. Ac-9040

29. An-7424

30. As00772

31. Cs-w008346

32. Fs-1530

33. Nsc-407521

34. Rp23289

35. Rtr-037663

36. Tra0008639

37. Vz35396

38. Aj-15609

39. Ak-32606

40. Bc227504

41. Br-32606

42. Kb-37779

43. Sc-06621

44. Sy017097

45. Db-011427

46. St2411287

47. Tr-037663

48. 4ch-015883

49. Am20060096

50. Ft-0081502

51. Ft-0636510

52. St50827673

53. X0259

54. S-1410

55. Ae-842/31479031

56. I01-5240

57. J-514969

2.3 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 170.592 g/mol
Molecular Formula C8H7ClO2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass170.013 g/mol
Monoisotopic Mass170.013 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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