| CAS Number | 926200-07-9 |
| Catalog Number | AG019UBY(AGN-PC-0WOKFH) |
| Chemical Name | 3-[(2-Bromophenyl)thio]propanoic acid |
| IUPAC Name | 3-(2-bromophenyl)sulfanylpropanoic acid |
| InChI | InChI=1S/C9H9BrO2S/c10-7-3-1-2-4-8(7)13-6-5-9(11)12/h1-4H,5-6H2,(H,11,12) |
| InChI Key | HNJCSORIDXSAJT-UHFFFAOYSA-N |
| MDL Number | MFCD09044582 |
| Molecular Formula | C9H9BrO2S |
| Molecular Weight | 261.1356 |
| SMILES | OC(CCSC1=C(Br)C=CC=C1)=O |
| Synonyms | 3-[(2-bromophenyl)sulfanyl]propanoic acid,
926200-07-9,
3-[(2-bromophenyl)thio]propanoic acid,
Propanoic acid, 3-[(2-bromophenyl)thio]-,
AC1Q75QN,
SCHEMBL11603953,
CTK7J4616,
ZINC11993805,
AKOS000128659,
MCULE-9251688488,
NE30696,
NCGC00341506-01,
EN300-41203,
AB01002136-01,
AB01002136-03,
Z293002250,
|
| 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 | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 261.133g/mol |
| Monoisotopic Mass | 259.951g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 62.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number