Z82

4-bromobenzoic acid

Created:	2010-01-26
Last modified:	2024-09-27

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Chemical Details
Formal Charge	0
Atom Count	15
Chiral Atom Count	0
Bond Count	15
Aromatic Bond Count	6

2D diagram of Z82

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Chemical Component Summary
Name	4-bromobenzoic acid
Systematic Name (OpenEye OEToolkits)	4-bromobenzoic acid
Formula	C₇ H₅ Br O₂
Molecular Weight	201.017
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.352	OC(=O)c1ccc(Br)cc1
SMILES	OpenEye OEToolkits	1.7.0	c1cc(ccc1C(=O)O)Br
Canonical SMILES	CACTVS	3.352	OC(=O)c1ccc(Br)cc1
Canonical SMILES	OpenEye OEToolkits	1.7.0	c1cc(ccc1C(=O)O)Br
InChI	InChI	1.03	InChI=1S/C7H5BrO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)
InChIKey	InChI	1.03	TUXYZHVUPGXXQG-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	11464
ChEMBL	CHEMBL22051
ChEBI	CHEBI:60698
CCDC/CSD	XAJHAS, BRBZAP01, BUNHAV, BRBZAP02, EJOHIW, NUMYOM, EJOHIW01, PUCSOY, YAXSUN, BULTUZ, EJOHIW02, BULTUZ01, BUNHEZ, BEPCEI, VEJQEK

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.