| CAS Number | 1099687-28-1 |
| Catalog Number | AG019WWS(AGN-PC-0WO32P) |
| Chemical Name | 4-bromo-2-(1H-1,2,4-triazol-1-yl)benzoic acid |
| IUPAC Name | 4-bromo-2-(1,2,4-triazol-1-yl)benzoic acid |
| InChI | InChI=1S/C9H6BrN3O2/c10-6-1-2-7(9(14)15)8(3-6)13-5-11-4-12-13/h1-5H,(H,14,15) |
| InChI Key | WTEPQFGPVWZUCL-UHFFFAOYSA-N |
| MDL Number | MFCD11651838 |
| Molecular Formula | C9H6BrN3O2 |
| Molecular Weight | 268.0668 |
| SMILES | OC(C1=C(N2N=CN=C2)C=C(Br)C=C1)=O |
| Synonyms | 4-bromo-2-(1H-1,2,4-triazol-1-yl)benzoic acid,
1099687-28-1,
AC1Q722B,
SCHEMBL15284368,
CTK5I6922,
WTEPQFGPVWZUCL-UHFFFAOYSA-N,
ZINC36670523,
AKOS009393745,
MCULE-3201772011,
NE32934,
EN300-53375,
4-bromo-2-(1,2,4-triazol-1-yl)benzoic acid,
Z1492781244,
|
| 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