| CAS Number | 1341391-39-6 |
| Catalog Number | AG009XKD(AGN-PC-0WBSJG) |
| Chemical Name | Methyl 2-(5-bromo-2-formylphenyl)thioacetate |
| IUPAC Name | methyl 2-(5-bromo-2-formylphenyl)sulfanylacetate |
| InChI | InChI=1S/C10H9BrO3S/c1-14-10(13)6-15-9-4-8(11)3-2-7(9)5-12/h2-5H,6H2,1H3 |
| InChI Key | XPVSTFAUSXIUNT-UHFFFAOYSA-N |
| MDL Number | MFCD18887868 |
| Molecular Formula | C10H9BrO3S |
| Molecular Weight | 289.1457 |
| SMILES | COC(=O)CSc1cc(Br)ccc1C=O |
| Synonyms | Methyl 2-((5-bromo-2-formylphenyl)thio)acetate,
1341391-39-6,
MFCD18887868,
ZINC82612668,
AKOS013115937,
AK165837,
OR302298,
Methyl 2-(5-bromo-2-formylphenyl)thioacetate,
Methyl 2-(5-bromo-2-formyl-phenyl)sulfanylacetate,
|
| Complexity | 235 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 287.946g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 289.143g/mol |
| Monoisotopic Mass | 287.946g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 68.7A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.5 |
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Certificate of Analysis
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