二氯乙腈
TL;DR: 二氯乙腈 (CAS 3018-12-0) is a chemical compound with molecular formula C2HCl2N and molecular weight 108.95 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
二氯乙腈
2,2-dichloroacetonitrile
Also Known As: DICHLOROACETONITRILE, Acetonitrile, dichloro-, 2,2-dichloroacetonitrile, Dichloromethyl cyanide, C2HCl2N
| Molecular Formula | C2HCl2N |
|---|---|
| Molecular Weight | 108.95 g/mol |
| LogP | 1.3 |
| Topological Polar Surface Area | 23.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 0 |
| Exact Mass | 108.9486 |
| Heavy Atoms | 5 |
| Complexity | 59.0 |
| Boiling Point | 234 to 112.8 °C at 760 mmHg (decomposes) |
| Density | 1.369 at 20.0 °C |
| Solubility | 10 to 50 mg/mL at 70.7 °F (NTP, 1992) |
| Flash Point | greater than 100.0 °C |
| Vapor Pressure | 2.82 [mmHg] |
| Refractive Index | = 1.4391 at 25 °C |
Chemical Identifiers
| CAS Number | 3018-12-0 |
|---|---|
| SMILES | C(#N)C(Cl)Cl |
| InChIKey | STZZWJCGRKXEFF-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 12 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
二氯乙腈 (CAS 3018-12-0), with molecular formula C2HCl2N and molecular weight 108.95 g/mol. IUPAC: 2,2-dichloroacetonitrile.
Chemical Property Profile of 二氯乙腈
Property Insights of 二氯乙腈
The XLogP value of 1.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 二氯乙腈. With a topological polar surface area (TPSA) of 23.8 Ų, 二氯乙腈 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 二氯乙腈 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 二氯乙腈?
The CAS number of 二氯乙腈 is 3018-12-0.
What is the molecular formula of 二氯乙腈?
The molecular formula of 二氯乙腈 is C2HCl2N.
What is the molecular weight of 二氯乙腈?
The molecular weight of 二氯乙腈 is 108.95 g/mol.
Where can I buy 二氯乙腈?
You can request a quote for 二氯乙腈 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 二氯乙腈?
Yes, KEHONG BIO provides custom synthesis services for 二氯乙腈 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.