1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-bromo-4-methylbenzoic acid

2.1.2 InChI

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

2.1.3 InChI Key

ZZYYOHPHSYCHQG-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 7697-27-0

2. 4-methyl-2-bromobenzoic Acid

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

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

5. Mfcd00045797

6. 2-bromo-4-methylbenzoicacid

7. Nsc16629

8. 2-bromo-4-methyl Benzoic Acid

9. Schembl211284

10. Dtxsid90280374

11. Zinc404233

12. Act07312

13. Bbl101448

14. Cl8026

15. Nsc 16629

16. Nsc-16629

17. Stl555244

18. 2-bromo-4-methylbenzoic Acid, 97%

19. Akos005258982

20. Ac-8950

21. As-3175

22. Cs-w008011

23. Sy016461

24. Db-020643

25. A6954

26. Am20041145

27. B3879

28. Ft-0636570

29. A20188

30. 697b270

31. J-508313

32. 4-(2,3-dihydro-benzo[1,4]dioxine-6-sulfonylamino)-butyricacid

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₈H₇BrO₂
Molecular Weight	215.04 g/mol
XLogP3	3.5
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

CAS 7697-27-0

CAS 7697-27-0

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