| CAS Number | 147137-39-1 |
| Catalog Number | AG00AN3L(AGN-PC-01MFT6) |
| Chemical Name | 1-Methyl-1H-Benzo[d][1,2,3]Triazole-6-Carboxylic Acid |
| IUPAC Name | 3-methylbenzotriazole-5-carboxylic acid |
| InChI | InChI=1S/C8H7N3O2/c1-11-7-4-5(8(12)13)2-3-6(7)9-10-11/h2-4H,1H3,(H,12,13) |
| InChI Key | IRPJOTVJWOFFBR-UHFFFAOYSA-N |
| MDL Number | MFCD20658353 |
| Molecular Formula | C8H7N3O2 |
| Molecular Weight | 177.1601 |
| SMILES | CN1C2=C(C=CC(C(O)=O)=C2)N=N1 |
| Synonyms | 147137-39-1,
1-methyl-1H-benzo[d][1,2,3]triazole-6-carboxylic acid,
1-methyl-1H-1,2,3-benzotriazole-6-carboxylic acid,
1H-Benzotriazole-6-carboxylic acid, 1-methyl-,
SCHEMBL1256199,
IRPJOTVJWOFFBR-UHFFFAOYSA-N,
ZINC82869353,
AKOS017532354,
MCULE-2419783000,
NE29231,
AK503323,
1-Methyl-1H-benzotriazole-6-carboxylic acid,
3-Methyl-3H-benzotriazole-5-carboxylic acid,
Z1675167140,
|
| Complexity | 221 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 177.054g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 177.163g/mol |
| Monoisotopic Mass | 177.054g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 68A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.7 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number