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2D Structure
Also known as: 42237-85-4, 3-amino-5-bromobenzoicacid, 3-amino-5-bromo-benzoic acid, Mfcd00227745, 5-amino-3-bromobenzoic acid, Benzoicacid,3-amino-5-bromo-
Molecular Formula
C7H6BrNO2
Molecular Weight
216.03  g/mol
InChI Key
RQSXRGSPGHZKFT-UHFFFAOYSA-N

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 Weight 216.03 g/mol
Molecular Formula C7H6BrNO2
XLogP31.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass214.95819 g/mol
Monoisotopic Mass214.95819 g/mol
Topological Polar Surface Area63.3 Ų
Heavy Atom Count11
Formal Charge0
Complexity163
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1