| CAS Number | 1354758-03-4 |
| Catalog Number | AG009WYI(AGN-PC-0WAE2J) |
| Chemical Name | Methyl 7-Bromo-1H-Benzotriazole-5-Carboxylate |
| IUPAC Name | methyl 7-bromo-2H-benzotriazole-5-carboxylate |
| InChI | InChI=1S/C8H6BrN3O2/c1-14-8(13)4-2-5(9)7-6(3-4)10-12-11-7/h2-3H,1H3,(H,10,11,12) |
| InChI Key | OZWKQWWQLBRWJU-UHFFFAOYSA-N |
| MDL Number | MFCD20501506 |
| Molecular Formula | C8H6BrN3O2 |
| Molecular Weight | 256.0561 |
| SMILES | COC(C1=CC2=C(NN=N2)C(Br)=C1)=O |
| Synonyms | Methyl 7-bromo-1H-benzotriazole-5-carboxylate,
1354758-03-4,
KM5716,
ZINC73633900,
Z9930,
methyl 4-bromo-1H-benzo[d][1,2,3]triazole-6-carboxylate,
7-BROMO-1H-BENZOTRIAZOLE-5-CARBOXYLIC ACID METHYL ESTER,
METHYL 7-BROMO-1H-1,2,3-BENZOTRIAZOLE-5-CARBOXYLATE,
C8H6BrN3O2,
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| Complexity | 239 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 254.964g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 256.059g/mol |
| Monoisotopic Mass | 254.964g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 67.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.6 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number