1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-bromo-5-methylbenzoic acid

2.1.2 InChI

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

2.1.3 InChI Key

ZXMISUUIYPFORW-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 6967-82-4

2. 2-bromo-5-methyl-benzoic Acid

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

4. 2-bromo-5-methyl Benzoic Acid

5. Mfcd00079722

6. 6-bromo-m-toluic Acid

7. Nsc20686

8. Schembl500361

9. Dtxsid90281184

10. 2-bromanyl-5-methyl-benzoic Acid

11. Act00726

12. Zinc1571176

13. Cl8030

14. Nsc-20686

15. 2-bromo-5-methylbenzoic Acid, 97%

16. Akos000298677

17. Ac-3916

18. Cs-w014909

19. Ps-7951

20. Sy017020

21. Db-010971

22. A9215

23. Am20060892

24. B4145

25. Ft-0611492

26. 2-(propylthio)pyridine-3-carbonylchloride

27. 967b824

28. A836600

29. A1-00235

30. J-508399

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₈H₇BrO₂
Molecular Weight	215.04 g/mol
XLogP3	3.3
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

CAS 6967-82-4

CAS 6967-82-4

CHEMISTRY

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