CAS 68837-59-2

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Also known as: 68837-59-2, 2-methyl-4-bromobenzoic acid, 4-bromo-2-methyl-benzoic acid, 4-bromo-o-toluic acid, Benzoic acid, 4-bromo-2-methyl-, Mfcd00040905

Molecular Formula

C₈H₇BrO₂

Molecular Weight

215.04 g/mol

InChI Key

RVCJOGNLYVNRDN-UHFFFAOYSA-N

1 2D Structure

CAS 68837-59-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-bromo-2-methylbenzoic acid

2.1.2 InChI

InChI=1S/C8H7BrO2/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4H,1H3,(H,10,11)

2.1.3 InChI Key

RVCJOGNLYVNRDN-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=C(C=CC(=C1)Br)C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 68837-59-2

2. 2-methyl-4-bromobenzoic Acid

3. 4-bromo-2-methyl-benzoic Acid

4. 4-bromo-o-toluic Acid

5. Benzoic Acid, 4-bromo-2-methyl-

6. Mfcd00040905

7. 4-bromo-2-methylbenz

8. 4-bromo-2-methylbenzoicacid

9. Einecs 272-437-7

10. Nsc243710

11. 4-bromo Methylbenzoic Acid

12. Methyl 4-bromobenzoic Acid

13. Schembl6360

14. 4-bromo Methyl Benzoic Acid

15. 4bromo-2-methylbenzoic Acid

16. Unii-w689vk4n9y

17. 2-methyl-4-bromo Benzoic Acid

18. 2-methyl-4-bromo-benzoic Acid

19. 4-bromo-2-methyl Benzoic Acid

20. W689vk4n9y

21. Dtxsid40218940

22. Ethylacetoacetatepropyleneglycolketal

23. Act00612

24. Bcp24562

25. Zinc1764708

26. Ck2239

27. 4-bromo-2-methylbenzoic Acid, 97%

28. Akos005255241

29. Ac-3341

30. Cs-w004863

31. Nsc 243710

32. Nsc-243710

33. Ps-7948

34. Sb38331

35. Sy004437

36. A1776

37. Am20061235

38. B3337

39. Ft-0617789

40. En300-43616

41. 837b592

42. A1-00378

43. J-508484

44. W-104655

45. Z1250083004

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₈H₇BrO₂
Molecular Weight	215.04 g/mol
XLogP3	2.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	213.96294 g/mol
Monoisotopic Mass	213.96294 g/mol
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	158
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

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