4-Chloro-o-tolylthioacetic acid
TL;DR: 4-Chloro-o-tolylthioacetic acid (CAS 94-76-8) is a chemical compound with molecular formula C9H9ClO2S and molecular weight 216.00 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(4-chloro-2-methylphenyl)sulfanylacetic acid
Also Known As: Red 3B Acid, Chlorotolylthioglycolic acid, [ thio]aceticacid, Red-3B Acid, (4-Chloro-o-tolylmercapto)acetic acid
| Molecular Formula | C9H9ClO2S |
|---|---|
| Molecular Weight | 216.00 g/mol |
| LogP | 3.0 |
| Topological Polar Surface Area | 62.6 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 216.00117 |
| Heavy Atoms | 13 |
| Complexity | 186.0 |
Chemical Identifiers
| CAS Number | 94-76-8 |
|---|---|
| SMILES | CC1=C(C=CC(=C1)Cl)SCC(=O)O |
| InChIKey | GREQGIILILTWOH-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-Chloro-o-tolylthioacetic acid (CAS 94-76-8), with molecular formula C9H9ClO2S and molecular weight 216.00 g/mol. IUPAC: 2-(4-chloro-2-methylphenyl)sulfanylacetic acid.
Chemical Property Profile of 4-Chloro-o-tolylthioacetic acid
Property Insights of 4-Chloro-o-tolylthioacetic acid
The XLogP value of 3.0 indicates that 4-Chloro-o-tolylthioacetic acid is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 62.6 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-Chloro-o-tolylthioacetic acid. Following Lipinski's Rule of Five, 4-Chloro-o-tolylthioacetic acid has 1 hydrogen bond donor(s) and 3 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 4-Chloro-o-tolylthioacetic acid?
The CAS number of 4-Chloro-o-tolylthioacetic acid is 94-76-8.
What is the molecular formula of 4-Chloro-o-tolylthioacetic acid?
The molecular formula of 4-Chloro-o-tolylthioacetic acid is C9H9ClO2S.
What is the molecular weight of 4-Chloro-o-tolylthioacetic acid?
The molecular weight of 4-Chloro-o-tolylthioacetic acid is 216.00 g/mol.
Where can I buy 4-Chloro-o-tolylthioacetic acid?
You can request a quote for 4-Chloro-o-tolylthioacetic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Chloro-o-tolylthioacetic acid?
Yes, KEHONG BIO provides custom synthesis services for 4-Chloro-o-tolylthioacetic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.