三氯乙腈
TL;DR: 三氯乙腈 (CAS 545-06-2) is a chemical compound with molecular formula C2Cl3N and molecular weight 142.91 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
三氯乙腈
2,2,2-trichloroacetonitrile
Also Known As: TRICHLOROACETONITRILE, Tritox, Cyanotrichloromethane, 2,2,2-trichloroacetonitrile, Acetonitrile, trichloro-
| Molecular Formula | C2Cl3N |
|---|---|
| Molecular Weight | 142.91 g/mol |
| LogP | 2.1 |
| Topological Polar Surface Area | 23.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 0 |
| Exact Mass | 142.90964 |
| Heavy Atoms | 6 |
| Complexity | 82.0 |
| Melting Point | -42.2 °C |
| Boiling Point | 181 to 83.9 °C at 760 mmHg |
| Density | 1.4403 at 25.0 °C |
| Solubility | less than 1 mg/mL at 70.7 °F (NTP, 1992) |
| Flash Point | 74.2 °C |
| Vapor Pressure | 74.1 [mmHg] |
| Refractive Index | 1.4409 at 20 °C; 1.4375 at 27.0 °C |
Chemical Identifiers
| CAS Number | 545-06-2 |
|---|---|
| SMILES | C(#N)C(Cl)(Cl)Cl |
| InChIKey | DRUIESSIVFYOMK-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 19 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
三氯乙腈 (CAS 545-06-2), with molecular formula C2Cl3N and molecular weight 142.91 g/mol. IUPAC: 2,2,2-trichloroacetonitrile.
Chemical Property Profile of 三氯乙腈
Property Insights of 三氯乙腈
The XLogP value of 2.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 三氯乙腈. With a topological polar surface area (TPSA) of 23.8 Ų, 三氯乙腈 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 三氯乙腈 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
Frequently Asked Questions
What is the CAS number of 三氯乙腈?
The CAS number of 三氯乙腈 is 545-06-2.
What is the molecular formula of 三氯乙腈?
The molecular formula of 三氯乙腈 is C2Cl3N.
What is the molecular weight of 三氯乙腈?
The molecular weight of 三氯乙腈 is 142.91 g/mol.
Where can I buy 三氯乙腈?
You can request a quote for 三氯乙腈 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 三氯乙腈?
Yes, KEHONG BIO provides custom synthesis services for 三氯乙腈 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.