| CAS Number | 1039325-60-4 |
| Catalog Number | AG019MGH(AGN-PC-0WO56P) |
| Chemical Name | 1-(2-bromophenyl)-1H-1,2,3-triazole-4-carboxylic acid |
| IUPAC Name | 1-(2-bromophenyl)triazole-4-carboxylic acid |
| InChI | InChI=1S/C9H6BrN3O2/c10-6-3-1-2-4-8(6)13-5-7(9(14)15)11-12-13/h1-5H,(H,14,15) |
| InChI Key | HGZAJEVMCGETLV-UHFFFAOYSA-N |
| MDL Number | MFCD10686844 |
| Molecular Formula | C9H6BrN3O2 |
| Molecular Weight | 268.0668 |
| SMILES | OC(C1N=NN(C2=C(Br)C=CC=C2)C=1)=O |
| Synonyms | 1-(2-bromophenyl)-1H-1,2,3-triazole-4-carboxylic acid,
1039325-60-4,
AC1Q73Y1,
CTK5I8754,
ZINC20283302,
AKOS008118304,
MCULE-9208566235,
NE57117,
EN300-36117,
|
| Complexity | 252 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 266.964g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 268.07g/mol |
| Monoisotopic Mass | 266.964g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 68A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number