| CAS Number | 1354763-56-6 |
| Catalog Number | AG01E7TZ |
| Chemical Name | methyl 5-bromo-1H-1,2,3-benzotriazole-7-carboxylate |
| IUPAC Name | methyl 6-bromo-2H-benzotriazole-4-carboxylate |
| InChI | InChI=1S/C8H6BrN3O2/c1-14-8(13)5-2-4(9)3-6-7(5)11-12-10-6/h2-3H,1H3,(H,10,11,12) |
| InChI Key | WBTZDZSHLVPNLU-UHFFFAOYSA-N |
| MDL Number | MFCD20501471 |
| Molecular Formula | C8H6BrN3O2 |
| Molecular Weight | 256.0561 |
| SMILES | COC(C1=C2C(N=NN2)=CC(Br)=C1)=O |
| Synonyms | methyl 5-bromo-1H-1,2,3-benzotriazole-7-carboxylate,
1354763-56-6,
methyl 5-bromo-1H-benzo[d][1,2,3]triazole-7-carboxylate,
SCHEMBL15973251,
WBTZDZSHLVPNLU-UHFFFAOYSA-N,
ZINC73633827,
AKOS026521428,
CS-0098445,
methyl 6-bromo-1H-1,2,3-benzotriazole-4-carboxylate,
Z1998636907,
methyl 6-bromo-1H-benzo[d][1,2,3]triazole-4-carboxylate,
|
| Complexity | 239 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 254.96434g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 256.06g/mol |
| Monoisotopic Mass | 254.96434g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 67.9Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number