CAS 58530-13-5

1 2D Structure

CAS 58530-13-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-bromo-5-methylbenzoic acid

2.1.2 InChI

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

2.1.3 InChI Key

NWOMVQDBDBUANF-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 58530-13-5

2. 3-bromo-5-methylbenzoicacid

3. 3-bromo-5-methyl-benzoic Acid

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

5. Mfcd02684926

6. 5-bromo-3-methylbenzoic Acid

7. Schembl696914

8. Dtxsid00392432

9. Zinc390867

10. Act11806

11. Bcp24558

12. Cl8076

13. Akos015919994

14. Ab12648

15. Cs-w014908

16. Gs-4081

17. Sy018398

18. Db-072492

19. Am20060680

20. Ft-0761034

21. J-512036

22. Z1741968871

2.3 Create Date

2005-09-08

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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