Ethyl 4,4,4-trichlorobutanoate
TL;DR: Ethyl 4,4,4-trichlorobutanoate (CAS 20101-80-8) is a chemical compound with molecular formula C6H9Cl3O2 and molecular weight 217.97 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 4,4,4-trichlorobutanoate
Also Known As: ethyl 4,4,4-trichlorobutanoate, 4,4,4-Trichloro-butyric acid ethyl ester, Butanoic acid, 4,4,4-trichloro-, ethyl ester
| Molecular Formula | C6H9Cl3O2 |
|---|---|
| Molecular Weight | 217.97 g/mol |
| LogP | 2.6 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 4 |
| Exact Mass | 217.96681 |
| Heavy Atoms | 11 |
| Complexity | 130.0 |
Chemical Identifiers
| CAS Number | 20101-80-8 |
|---|---|
| SMILES | CCOC(=O)CCC(Cl)(Cl)Cl |
| InChIKey | JFIRSSNNKZUDHZ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Ethyl 4,4,4-trichlorobutanoate (CAS 20101-80-8), with molecular formula C6H9Cl3O2 and molecular weight 217.97 g/mol. IUPAC: ethyl 4,4,4-trichlorobutanoate.
Chemical Property Profile of Ethyl 4,4,4-trichlorobutanoate
Property Insights of Ethyl 4,4,4-trichlorobutanoate
The XLogP value of 2.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethyl 4,4,4-trichlorobutanoate. With a topological polar surface area (TPSA) of 26.3 Ų, Ethyl 4,4,4-trichlorobutanoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Ethyl 4,4,4-trichlorobutanoate 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 Ethyl 4,4,4-trichlorobutanoate?
The CAS number of Ethyl 4,4,4-trichlorobutanoate is 20101-80-8.
What is the molecular formula of Ethyl 4,4,4-trichlorobutanoate?
The molecular formula of Ethyl 4,4,4-trichlorobutanoate is C6H9Cl3O2.
What is the molecular weight of Ethyl 4,4,4-trichlorobutanoate?
The molecular weight of Ethyl 4,4,4-trichlorobutanoate is 217.97 g/mol.
Where can I buy Ethyl 4,4,4-trichlorobutanoate?
You can request a quote for Ethyl 4,4,4-trichlorobutanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl 4,4,4-trichlorobutanoate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 4,4,4-trichlorobutanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.