CAS 42237-85-4

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-amino-5-bromobenzoic acid

2.1.2 InChI

InChI=1S/C7H6BrNO2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,9H2,(H,10,11)

2.1.3 InChI Key

RQSXRGSPGHZKFT-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=C(C=C(C=C1N)Br)C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 42237-85-4

2. 3-amino-5-bromobenzoicacid

3. 3-amino-5-bromo-benzoic Acid

4. Mfcd00227745

5. 5-amino-3-bromobenzoic Acid

6. Benzoicacid,3-amino-5-bromo-

7. Schembl1028516

8. Dtxsid20468724

9. Zinc392819

10. Str09568

11. 3-amino-5-bromobenzoic Acid, 97%

12. Td1097

13. Akos008967838

14. 3-amino-5-bromobenzene-carboxylic Acid

15. Ab04992

16. Cs-w002536

17. Ac-28551

18. Sy025599

19. Ft-0687114

20. A848319

21. J-650243

22. Z57470132

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₇H₆BrNO₂
Molecular Weight	216.03 g/mol
XLogP3	1.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	214.95819 g/mol
Monoisotopic Mass	214.95819 g/mol
Topological Polar Surface Area	63.3 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	163
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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