| CAS Number | 1038261-38-9 |
| Catalog Number | AG01A7W9(AGN-PC-0WOAPT) |
| Chemical Name | 1-(2-chlorophenyl)-1H-1,2,3-triazole-4-carboxylic acid |
| IUPAC Name | 1-(2-chlorophenyl)triazole-4-carboxylic acid |
| InChI | InChI=1S/C9H6ClN3O2/c10-6-3-1-2-4-8(6)13-5-7(9(14)15)11-12-13/h1-5H,(H,14,15) |
| InChI Key | KFXPXGBVJANHQI-UHFFFAOYSA-N |
| MDL Number | MFCD11168140 |
| Molecular Formula | C9H6ClN3O2 |
| Molecular Weight | 223.6158 |
| SMILES | OC(C1N=NN(C2=C(Cl)C=CC=C2)C=1)=O |
| Synonyms | 1-(2-chlorophenyl)-1H-1,2,3-triazole-4-carboxylic acid,
1038261-38-9,
AC1Q73Y3,
CTK6H3398,
ALBB-031936,
ZINC20216547,
AKOS008110463,
MCULE-3915587369,
NE39978,
EN300-59974,
Z1172115964,
|
| Complexity | 252 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 223.015g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 223.616g/mol |
| Monoisotopic Mass | 223.015g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 68A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number