2-Chloro-1-cyanoethyl acetate
TL;DR: 2-Chloro-1-cyanoethyl acetate (CAS 6702-21-2) is a chemical compound with molecular formula C5H6ClNO2 and molecular weight 147.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2-chloro-1-cyanoethyl) acetate
Also Known As: 2-Chloro-1-cyanoethyl acetate, Lactonitrile, 3-chloro-, acetate, 2-acetoxy-3-chloropropanenitrile, (2-chloro-1-cyanoethyl) acetate, 2-Chloro-1-cyanoethyl acetate #
| Molecular Formula | C5H6ClNO2 |
|---|---|
| Molecular Weight | 147.01 g/mol |
| LogP | 0.5 |
| Topological Polar Surface Area | 50.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 147.00871 |
| Heavy Atoms | 9 |
| Complexity | 148.0 |
Chemical Identifiers
| CAS Number | 6702-21-2 |
|---|---|
| SMILES | CC(=O)OC(CCl)C#N |
| InChIKey | SVTJDWONAAHYFA-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2-Chloro-1-cyanoethyl acetate (CAS 6702-21-2), with molecular formula C5H6ClNO2 and molecular weight 147.01 g/mol. IUPAC: (2-chloro-1-cyanoethyl) acetate.
Chemical Property Profile of 2-Chloro-1-cyanoethyl acetate
Property Insights of 2-Chloro-1-cyanoethyl acetate
The XLogP value of 0.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-Chloro-1-cyanoethyl acetate. With a topological polar surface area (TPSA) of 50.1 Ų, 2-Chloro-1-cyanoethyl acetate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-Chloro-1-cyanoethyl acetate 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
Frequently Asked Questions
What is the CAS number of 2-Chloro-1-cyanoethyl acetate?
The CAS number of 2-Chloro-1-cyanoethyl acetate is 6702-21-2.
What is the molecular formula of 2-Chloro-1-cyanoethyl acetate?
The molecular formula of 2-Chloro-1-cyanoethyl acetate is C5H6ClNO2.
What is the molecular weight of 2-Chloro-1-cyanoethyl acetate?
The molecular weight of 2-Chloro-1-cyanoethyl acetate is 147.01 g/mol.
Where can I buy 2-Chloro-1-cyanoethyl acetate?
You can request a quote for 2-Chloro-1-cyanoethyl acetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Chloro-1-cyanoethyl acetate?
Yes, KEHONG BIO provides custom synthesis services for 2-Chloro-1-cyanoethyl acetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.