Trichloroacetonitrile
TL;DR: Trichloroacetonitrile (CAS 545-06-2) is a chemical compound with molecular formula C2Cl3N and molecular weight 142.90964 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
2,2,2-trichloroacetonitrile
Also Known As: TRICHLOROACETONITRILE, Tritox, Cyanotrichloromethane, 2,2,2-trichloroacetonitrile, Acetonitrile, trichloro-
Application Areas
Top 5 of 19 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C2Cl3N |
| Molecular Weight | 142.90964 g/mol |
| XLogP | 2.1 |
| Topological Polar Surface Area (TPSA) | 23.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 0 |
| Exact Mass | 142.90964 Da |
| Heavy Atoms | 6 |
| Complexity | 82.0 |
| Melting Point | -44 °F (NTP, 1992) |
| Boiling Point | 181 to 183 °F at 760 mmHg (NTP, 1992) |
| Density | 1.4403 at 77 °F (NTP, 1992) - Denser than water; will sink |
| Flash Point | 165.5 °F (NTP, 1992) |
| Vapor Pressure | 74.1 [mmHg] |
| Refractive Index | Index of refraction: 1.4409 at 20 °C/D; 1.4375 at 27.0 °C/D |
| Solubility | less than 1 mg/mL at 70.7 °F (NTP, 1992) |
| SMILES | C(#N)C(Cl)(Cl)Cl |
| InChIKey | DRUIESSIVFYOMK-UHFFFAOYSA-N |
Product Description
Applications: Trichloroacetonitrile is used in heterocycle construction in medicinal chemistry and agrochemical discovery, as well as pharmaceutical synthesis routes and API production. It commonly serves as a versatile building block for organic synthesis. CoreyChem supplies Trichloroacetonitrile (CAS 545-06-2) with custom synthesis available from milligram to multi-kilogram scale, supported by COA, MSDS, and HPLC/NMR/MS documentation.
Trichloroacetonitrile is a heterocyclic building block identified by CAS number 545-06-2 and the molecular formula C2Cl3N and a molecular weight of 142.91 g/mol. Physically, the compound has a density of 1.4403 at 77 °F (NTP, 1992) - Denser than water; will sink g/cm³, a solubility: less than 1 mg/mL at 70.7 °F (NTP, 1992). It is also known as TRICHLOROACETONITRILE and Tritox.
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 Trichloroacetonitrile
Property Insights of Trichloroacetonitrile
The XLogP value of 2.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Trichloroacetonitrile. With a topological polar surface area (TPSA) of 23.8 Ų, Trichloroacetonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Trichloroacetonitrile has 0 hydrogen bond donor(s) and 1 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of Trichloroacetonitrile?
The CAS number of Trichloroacetonitrile is 545-06-2.
What is the molecular formula of Trichloroacetonitrile?
The molecular formula of Trichloroacetonitrile is C2Cl3N.
What is the molecular weight of Trichloroacetonitrile?
The molecular weight of Trichloroacetonitrile is 142.90964 g/mol.
What are the applications of Trichloroacetonitrile?
Trichloroacetonitrile is used in heterocycle construction in medicinal chemistry and agrochemical discovery, as well as pharmaceutical synthesis routes and API production. It commonly serves as a versatile building block for organic synthesis. CoreyChem supplies Trichloroacetonitrile (CAS...
Where can I buy Trichloroacetonitrile?
You can request a quote for Trichloroacetonitrile directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Trichloroacetonitrile?
Yes, CoreyChem provides custom synthesis services for Trichloroacetonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.