| CAS Number | 1354771-68-8 |
| Catalog Number | AG009WVR(AGN-PC-0WAC5Z) |
| Chemical Name | 7-bromo-1H-1,2,3-benzotriazole-5-carboxylic acid |
| IUPAC Name | 7-bromo-2H-benzotriazole-5-carboxylic acid |
| InChI | InChI=1S/C7H4BrN3O2/c8-4-1-3(7(12)13)2-5-6(4)10-11-9-5/h1-2H,(H,12,13)(H,9,10,11) |
| InChI Key | YPEXABMLBITRHQ-UHFFFAOYSA-N |
| MDL Number | MFCD01327190 |
| Molecular Formula | C7H4BrN3O2 |
| Molecular Weight | 242.0296 |
| SMILES | OC(C1=CC2=C(NN=N2)C(Br)=C1)=O |
| Synonyms | 7-Bromo-1H-1,2,3-benzotriazole-5-carboxylic acid,
1354771-68-8,
7-Bromo-1H-benzo[d][1,2,3]triazole-5-carboxylic acid,
ZINC73633899,
AKOS024157555,
Z9932,
7-Bromo-1H-1,2,3-benzotriazole-5-carboxylic acid, AldrichCPR,
C7H4BrN3O2,
N/A,
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| 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
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Certificate of Analysis
Lot Number