Butyl chloroacetate
TL;DR: Butyl chloroacetate (CAS 590-02-3) is a chemical compound with molecular formula C6H11ClO2 and molecular weight 150.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
butyl 2-chloroacetate
Also Known As: butyl 2-chloroacetate, Butyl chloroacetate, N-BUTYL CHLOROACETATE, butylchloroacetate, Acetic acid, chloro-, butyl ester
| Molecular Formula | C6H11ClO2 |
|---|---|
| Molecular Weight | 150.04 g/mol |
| LogP | 1.8 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 5 |
| Exact Mass | 150.04475 |
| Heavy Atoms | 9 |
| Complexity | 83.0 |
| Boiling Point | 183 °C |
| Density | 1.0704 @ 20 °C |
| Solubility | INSOLUBLE IN WATER; SOLUBLE IN ALCOHOL, ETHER |
| Refractive Index | 1.4297 @ 20 °C |
Chemical Identifiers
| CAS Number | 590-02-3 |
|---|---|
| SMILES | CCCCOC(=O)CCl |
| InChIKey | YJRGMUWRPCPLNH-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 17 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Butyl chloroacetate (CAS 590-02-3), with molecular formula C6H11ClO2 and molecular weight 150.04 g/mol. IUPAC: butyl 2-chloroacetate.
Chemical Property Profile of Butyl chloroacetate
Property Insights of Butyl chloroacetate
The XLogP value of 1.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Butyl chloroacetate. With a topological polar surface area (TPSA) of 26.3 Ų, Butyl chloroacetate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Butyl chloroacetate has 0 hydrogen bond donor(s) and 2 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 Butyl chloroacetate?
The CAS number of Butyl chloroacetate is 590-02-3.
What is the molecular formula of Butyl chloroacetate?
The molecular formula of Butyl chloroacetate is C6H11ClO2.
What is the molecular weight of Butyl chloroacetate?
The molecular weight of Butyl chloroacetate is 150.04 g/mol.
Where can I buy Butyl chloroacetate?
You can request a quote for Butyl chloroacetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Butyl chloroacetate?
Yes, KEHONG BIO provides custom synthesis services for Butyl chloroacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.