Captan
TL;DR: Captan (CAS 133-06-2) is a chemical compound with molecular formula C9H8Cl3NO2S and molecular weight 298.93414 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
2-(trichloromethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
Also Known As: CAPTAN, Orthocide, Aacaptan, Merpan, Vondcaptan
Application Areas
Top 5 of 22 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C9H8Cl3NO2S |
| Molecular Weight | 298.93414 g/mol |
| XLogP | 2.4 |
| Topological Polar Surface Area (TPSA) | 62.7 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Exact Mass | 298.93414 Da |
| Heavy Atoms | 16 |
| Complexity | 340.0 |
| Melting Point | 352 °F (NTP, 1992) |
| Boiling Point | Decomposes (NTP, 1992) |
| Density | 1.74 at 68 °F (USCG, 1999) - Denser than water; will sink |
| Vapor Pressure | less than 0.00001 mmHg at 77 °F (NTP, 1992) |
| Solubility | less than 1 mg/mL at 68 °F (NTP, 1992) |
| SMILES | C1C=CCC2C1C(=O)N(C2=O)SC(Cl)(Cl)Cl |
| InChIKey | LDVVMCZRFWMZSG-UHFFFAOYSA-N |
Product Description
Applications: Captan is used in heterocycle construction in medicinal chemistry and agrochemical discovery, as well as agrochemical development, including crop protection agent synthesis. It commonly serves as a versatile building block for organic synthesis. CoreyChem supplies Captan (CAS 133-06-2) with custom synthesis available from milligram to multi-kilogram scale, supported by COA, MSDS, and HPLC/NMR/MS documentation.
Captan is a heterocyclic building block identified by CAS number 133-06-2 and the molecular formula C9H8Cl3NO2S and a molecular weight of 298.93 g/mol. Physically, the compound has a density of 1.74 at 68 °F (USCG, 1999) - Denser than water; will sink g/cm³, a solubility: less than 1 mg/mL at 68 °F (NTP, 1992). It is also known as CAPTAN and Orthocide.
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 Captan
Property Insights of Captan
The XLogP value of 2.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Captan. The TPSA of 62.7 Ų falls within the moderate polarity range, balancing permeability and solubility for Captan. Following Lipinski's Rule of Five, Captan has 0 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 Captan?
The CAS number of Captan is 133-06-2.
What is the molecular formula of Captan?
The molecular formula of Captan is C9H8Cl3NO2S.
What is the molecular weight of Captan?
The molecular weight of Captan is 298.93414 g/mol.
What are the applications of Captan?
Captan is used in heterocycle construction in medicinal chemistry and agrochemical discovery, as well as agrochemical development, including crop protection agent synthesis. It commonly serves as a versatile building block for organic synthesis. CoreyChem supplies Captan (CAS 133-06-2) with...
Where can I buy Captan?
You can request a quote for Captan directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Captan?
Yes, CoreyChem provides custom synthesis services for Captan and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.