| CAS Number | 31310-31-3 |
| Catalog Number | AG00I5WK(AGN-PC-0WP1TB) |
| Chemical Name | Ethyl 5-bromo-3-(bromomethyl)-1-benzothiophene-2-carboxylate |
| IUPAC Name | ethyl 5-bromo-3-(bromomethyl)-1-benzothiophene-2-carboxylate |
| InChI | InChI=1S/C12H10Br2O2S/c1-2-16-12(15)11-9(6-13)8-5-7(14)3-4-10(8)17-11/h3-5H,2,6H2,1H3 |
| InChI Key | YZPXTKCPSLLYKC-UHFFFAOYSA-N |
| MDL Number | MFCD29173171 |
| Molecular Formula | C12H10Br2O2S |
| Molecular Weight | 378.0796 |
| SMILES | CCOC(=O)c1sc2c(c1CBr)cc(cc2)Br |
| Synonyms | Ethyl 5-bromo-3-(bromomethyl)-1-benzothiophene-2-carboxylate,
31310-31-3,
|
| Complexity | 288 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 377.875g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 378.078g/mol |
| Monoisotopic Mass | 375.877g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 54.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.7 |
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Certificate of Analysis
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