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Also known as: 79669-49-1, 2-methyl-5-bromobenzoic acid, 5-bromo-o-toluic acid, 5-bromo-2-methyl benzoic acid, Benzoic acid, 5-bromo-2-methyl-, Mfcd00267350
Molecular Formula
C8H7BrO2
Molecular Weight
215.04  g/mol
InChI Key
SEENCYZQHCUTSB-UHFFFAOYSA-N

CAS 79669-49-1
1 2D Structure

CAS 79669-49-1

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
5-bromo-2-methylbenzoic acid
2.1.2 InChI
InChI=1S/C8H7BrO2/c1-5-2-3-6(9)4-7(5)8(10)11/h2-4H,1H3,(H,10,11)
2.1.3 InChI Key
SEENCYZQHCUTSB-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC1=C(C=C(C=C1)Br)C(=O)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 79669-49-1

2. 2-methyl-5-bromobenzoic Acid

3. 5-bromo-o-toluic Acid

4. 5-bromo-2-methyl Benzoic Acid

5. Benzoic Acid, 5-bromo-2-methyl-

6. Mfcd00267350

7. 5-bromo-2-methyl-benzoic Acid

8. Nsc403996

9. 5-bromo-2-methylbenzoicacid

10. Schembl17332

11. 3-bromo-6-methylbenzoic Acid

12. Dtxsid50323433

13. Act01118

14. Bcp08460

15. Zinc1596249

16. 5-bromo-2-methylbenzoic Acid, 97%

17. Akos005256248

18. Ac-2361

19. Cs-w019672

20. Nsc-403996

21. Ps-7950

22. Sb40579

23. Db-006974

24. A9923

25. Am20060419

26. B3050

27. Ft-0600390

28. En300-85053

29. Ae-562/43287083

30. J-516975

31. Z1695922806

2.3 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 215.04 g/mol
Molecular Formula C8H7BrO2
XLogP32.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass213.96294 g/mol
Monoisotopic Mass213.96294 g/mol
Topological Polar Surface Area37.3 Ų
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

BUILDING BLOCK

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