| CAS Number | 1805648-85-4 |
| Catalog Number | AG01DYZL |
| Chemical Name | 2-Chloro-3-(methylsulfanyl)benzoic acid |
| IUPAC Name | 2-chloro-3-methylsulfanylbenzoic acid |
| InChI | InChI=1S/C8H7ClO2S/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4H,1H3,(H,10,11) |
| InChI Key | SPILZNXIVVCKEG-UHFFFAOYSA-N |
| MDL Number | MFCD22489493 |
| Molecular Formula | C8H7ClO2S |
| Molecular Weight | 202.658 |
| SMILES | CSC1=C(Cl)C(C(O)=O)=CC=C1 |
| Synonyms | 2-chloro-3-(methylthio)benzoic acid,
AKOS027360760,
2-chloro-3-(methylsulfanyl)benzoic acid,
1805648-85-4,
|
| Complexity | 174 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 201.986g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 202.652g/mol |
| Monoisotopic Mass | 201.986g/mol |
| Rotatable Bond Count | 2 |
| 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