| CAS Number | 335255-82-8 |
| Catalog Number | AG01A2PN |
| Chemical Name | 3-(1H-1,2,3-Triazol-1-yl)benzoic Acid |
| IUPAC Name | 3-(triazol-1-yl)benzoic acid |
| InChI | InChI=1S/C9H7N3O2/c13-9(14)7-2-1-3-8(6-7)12-5-4-10-11-12/h1-6H,(H,13,14) |
| InChI Key | NDILQXVACSSLIV-UHFFFAOYSA-N |
| MDL Number | MFCD20486493 |
| Molecular Formula | C9H7N3O2 |
| Molecular Weight | 189.1708 |
| SMILES | N1(N=NC=C1)C=1C=C(C(=O)O)C=CC1 |
| Synonyms | 3-(1H-1,2,3-triazol-1-yl)benzoic acid,
335255-82-8,
SCHEMBL939913,
NDILQXVACSSLIV-UHFFFAOYSA-N,
ZINC82655700,
AKOS022817861,
MCULE-4013357515,
NE25039,
3-[1,2,3]triazol-1-yl-benzoic acid,
DB-068850,
FT-0765225,
Benzoic acid, 3-(1H-1,2,3-triazol-1-yl)-,
AP-501/43397249,
Z1520645769,
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| Complexity | 222 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 189.054g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 189.174g/mol |
| Monoisotopic Mass | 189.054g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 68A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.9 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number