1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-bromo-3,5-dimethoxybenzoic acid

2.1.2 InChI

InChI=1S/C9H9BrO4/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4H,1-2H3,(H,11,12)

2.1.3 InChI Key

JNFZULSIYYVRJO-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC1=CC(=CC(=C1Br)OC)C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 56518-42-4

2. Benzoic Acid, 4-bromo-3,5-dimethoxy-

3. Mfcd01632140

4. Schembl976822

5. Jnfzulsiyyvrjo-uhfffaoysa-

6. Dtxsid70378849

7. 4-bromo-3,5-dimethoxybenzoicacid

8. 3,5-dimethoxy-4-bromobenzoic Acid

9. Act01072

10. Zinc2382617

11. Am1079

12. Akos001321234

13. Cs-w012498

14. As-15609

15. 4-bromo-3,5-dimethoxybenzoic Acid, 97%

16. Db-052927

17. B2838

18. Ft-0640392

19. Ft-0653777

20. En300-15138

21. Z220564330

2.3 Create Date

2005-07-19

3 Chemical and Physical Properties

Molecular Formula	C₉H₉BrO₄
Molecular Weight	261.07 g/mol
XLogP3	2.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	259.96842 g/mol
Monoisotopic Mass	259.96842 g/mol
Topological Polar Surface Area	55.8 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	195
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 56518-42-4