| CAS Number | 2097988-71-9 |
| Catalog Number | AG01ELB8 |
| Chemical Name | methyl 1-(2-bromophenyl)-1H-1,2,3-triazole-4-carboxylate |
| IUPAC Name | methyl 1-(2-bromophenyl)triazole-4-carboxylate |
| InChI | InChI=1S/C10H8BrN3O2/c1-16-10(15)8-6-14(13-12-8)9-5-3-2-4-7(9)11/h2-6H,1H3 |
| InChI Key | SBSXSXBWMPXKTB-UHFFFAOYSA-N |
| MDL Number | MFCD30484149 |
| Molecular Formula | C10H8BrN3O2 |
| Molecular Weight | 282.0934 |
| SMILES | COC(C1N=NN(C2=C(Br)C=CC=C2)C=1)=O |
| Synonyms | methyl 1-(2-bromophenyl)-1H-1,2,3-triazole-4-carboxylate,
ZINC585144494,
F2157-1623,
2097988-71-9,
|
| Complexity | 264 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 280.98g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 282.097g/mol |
| Monoisotopic Mass | 280.98g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 57A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.2 |
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Certificate of Analysis
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