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 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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CAS 79669-49-1

Chemistry

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