| CAS Number | 951626-69-0 |
| Catalog Number | AG00J8KC(AGN-PC-0WNLL9) |
| Chemical Name | 5-bromo-2-(1H-1,2,3,4-tetrazol-1-yl)benzoic acid |
| IUPAC Name | 5-bromo-2-(tetrazol-1-yl)benzoic acid |
| InChI | InChI=1S/C8H5BrN4O2/c9-5-1-2-7(6(3-5)8(14)15)13-4-10-11-12-13/h1-4H,(H,14,15) |
| InChI Key | VIDDNPPUMBJFJY-UHFFFAOYSA-N |
| MDL Number | MFCD09859162 |
| Molecular Formula | C8H5BrN4O2 |
| Molecular Weight | 269.0549 |
| SMILES | OC(C1=C(N2N=NN=C2)C=CC(Br)=C1)=O |
| Synonyms | 5-bromo-2-(1H-tetrazol-1-yl)benzoic acid,
951626-69-0,
5-bromo-2-(1H-1,2,3,4-tetrazol-1-yl)benzoic acid,
ALBB-015586,
BBL010421,
MFCD09859162,
STK716494,
ZINC11766272,
AKOS005175256,
MCULE-3031117719,
T1031,
benzoic acid, 5-bromo-2-(1H-tetrazol-1-yl)-,
5-bromo-2-(1,2,3,4-tetrazol-1-yl)benzoic acid,
Z2216795669,
|
| Complexity | 253 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 267.96g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 269.058g/mol |
| Monoisotopic Mass | 267.96g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 80.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.4 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number