| CAS Number | 1342751-84-1 |
| Catalog Number | AG019TER |
| Chemical Name | 4-Fluoro-3-[(methylsulfanyl)methyl]benzoic acid |
| IUPAC Name | 4-fluoro-3-(methylsulfanylmethyl)benzoic acid |
| InChI | InChI=1S/C9H9FO2S/c1-13-5-7-4-6(9(11)12)2-3-8(7)10/h2-4H,5H2,1H3,(H,11,12) |
| InChI Key | OFQRPVIMNPPWMW-UHFFFAOYSA-N |
| MDL Number | MFCD17288059 |
| Molecular Formula | C9H9FO2S |
| Molecular Weight | 200.2300 |
| SMILES | CSCC1=C(F)C=CC(C(O)=O)=C1 |
| Synonyms | 4-fluoro-3-[(methylsulfanyl)methyl]benzoic acid,
1342751-84-1,
ZINC62766655,
AKOS012398497,
MCULE-5291477894,
NE36100,
Z1318516282,
|
| Complexity | 187 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 200.031g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 200.227g/mol |
| Monoisotopic Mass | 200.031g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 62.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number