| CAS Number | 1354777-44-8 |
| Catalog Number | AG01AC1R |
| Chemical Name | 5-Bromo-1H-1,2,3-benzotriazole-7-carboxylic acid |
| IUPAC Name | 6-bromo-2H-benzotriazole-4-carboxylic acid |
| InChI | InChI=1S/C7H4BrN3O2/c8-3-1-4(7(12)13)6-5(2-3)9-11-10-6/h1-2H,(H,12,13)(H,9,10,11) |
| InChI Key | SRLIKUKKKGJCOR-UHFFFAOYSA-N |
| MDL Number | MFCD20501470 |
| Molecular Formula | C7H4BrN3O2 |
| Molecular Weight | 242.0296 |
| SMILES | C1=C(C=C(C2=NNN=C21)C(=O)O)Br |
| Synonyms | 5-bromo-1H-1,2,3-benzotriazole-7-carboxylic acid,
1354777-44-8,
ZINC73633825,
AKOS026538366,
6-bromo-1h-benzotriazole-4-carboxylic acid,
6-bromo-1H-1,2,3-benzotriazole-4-carboxylic acid,
Z2004547994,
|
| Complexity | 226 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 240.949g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 242.032g/mol |
| Monoisotopic Mass | 240.949g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 78.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number