| CAS Number | 865707-52-4 |
| Catalog Number | AG01AUCK(AGN-PC-0ETFDT) |
| Chemical Name | Methyl 2-((3-bromophenyl)thio)acetate |
| IUPAC Name | methyl 2-(3-bromophenyl)sulfanylacetate |
| InChI | InChI=1S/C9H9BrO2S/c1-12-9(11)6-13-8-4-2-3-7(10)5-8/h2-5H,6H2,1H3 |
| InChI Key | IQETZXNXLWFXBH-UHFFFAOYSA-N |
| MDL Number | MFCD17225259 |
| Molecular Formula | C9H9BrO2S |
| Molecular Weight | 261.1356 |
| SMILES | COC(CSC1=CC(Br)=CC=C1)=O |
| Synonyms | Methyl 2-((3-bromophenyl)thio)acetate,
865707-52-4,
SCHEMBL2069582,
IQETZXNXLWFXBH-UHFFFAOYSA-N,
ZINC55306362,
AKOS012100076,
Methyl 2-(3-Bromophenyl)sulfanylacetate,
methyl 2-[(3-bromophenyl)sulfanyl]acetate,
(3-bromo-phenylsulfanyl)-acetic acid methyl ester,
|
| Complexity | 175 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 259.951g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 261.133g/mol |
| Monoisotopic Mass | 259.951g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 51.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number