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 216.00117 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
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
Application Areas
Top 5 of 3 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C9H9ClO2S |
| Molecular Weight | 216.00117 g/mol |
| XLogP | 3.0 |
| Topological Polar Surface Area (TPSA) | 62.6 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 216.00117 Da |
| Heavy Atoms | 13 |
| Complexity | 186.0 |
| SMILES | CC1=C(C=CC(=C1)Cl)SCC(=O)O |
| InChIKey | GREQGIILILTWOH-UHFFFAOYSA-N |
Product Description
Applications: 4-Chloro-o-tolylthioacetic acid is used in dye and pigment synthesis and coloration chemistry, as well as heterocycle construction in medicinal chemistry and agrochemical discovery. It commonly serves as a versatile building block for organic synthesis. CoreyChem supplies 4-Chloro-o-tolylthioacetic acid (CAS 94-76-8) with custom synthesis available from milligram to multi-kilogram scale, supported by COA, MSDS, and HPLC/NMR/MS documentation.
4-Chloro-o-tolylthioacetic acid is a dye and pigment intermediate identified by CAS number 94-76-8 and the molecular formula C9H9ClO2S and a molecular weight of 216 g/mol. It is also known as Red 3B Acid and Chlorotolylthioglycolic acid.
Custom synthesis and full analytical documentation (COA/MSDS) are available from CoreyChem. Request a quotation with your required quantity and purity for current lead time and pricing.
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
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 216.00117 g/mol.
What are the applications of 4-Chloro-o-tolylthioacetic acid?
4-Chloro-o-tolylthioacetic acid is used in dye and pigment synthesis and coloration chemistry, as well as heterocycle construction in medicinal chemistry and agrochemical discovery. It commonly serves as a versatile building block for organic synthesis. CoreyChem supplies...
Where can I buy 4-Chloro-o-tolylthioacetic acid?
You can request a quote for 4-Chloro-o-tolylthioacetic acid directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 4-Chloro-o-tolylthioacetic acid?
Yes, CoreyChem provides custom synthesis services for 4-Chloro-o-tolylthioacetic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.