| CAS Number | 1246759-55-6 |
| Catalog Number | AG009WYD(AGN-PC-0WAD8R) |
| Chemical Name | Ethyl 7-bromo-1H-1,2,3-benzotriazole-5-carboxylate |
| IUPAC Name | ethyl 7-bromo-2H-benzotriazole-5-carboxylate |
| InChI | InChI=1S/C9H8BrN3O2/c1-2-15-9(14)5-3-6(10)8-7(4-5)11-13-12-8/h3-4H,2H2,1H3,(H,11,12,13) |
| InChI Key | HJZDKZUAVJDISU-UHFFFAOYSA-N |
| MDL Number | MFCD20501507 |
| Molecular Formula | C9H8BrN3O2 |
| Molecular Weight | 270.0827 |
| SMILES | Brc1c2c(cc(c1)C(=O)OCC)[nH]nn2 |
| Synonyms | ETHYL 7-BROMO-1H-1,2,3-BENZOTRIAZOLE-5-CARBOXYLATE,
1246759-55-6,
Ethyl 7-bromo-1H-benzo[d][1,2,3]triazole-5-carboxylate,
SCHEMBL455209,
HJZDKZUAVJDISU-UHFFFAOYSA-N,
KM5726,
ZINC73633902,
Z8824,
ethyl 4-bromo-1H-1,2,3-benzotriazole-6-carboxylate,
C9H8BrN3O2,
N/A,
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| Complexity | 252 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 268.98g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 270.086g/mol |
| Monoisotopic Mass | 268.98g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 67.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.9 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number