Butyl trichloroacetate
TL;DR: Butyl trichloroacetate (CAS 3657-07-6) 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.
butyl 2,2,2-trichloroacetate
Also Known As: Butyl trichloroacetate, Trichloroacetic acid butyl ester, butyl 2,2,2-trichloroacetate, n-Butyl trichloroacetate, Acetic acid, butyl ester
| Molecular Formula | C6H9Cl3O2 |
|---|---|
| Molecular Weight | 217.97 g/mol |
| LogP | 3.3 |
| 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 | 3657-07-6 |
|---|---|
| SMILES | CCCCOC(=O)C(Cl)(Cl)Cl |
| InChIKey | SECVZLDDYUWJAC-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 7 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Butyl trichloroacetate (CAS 3657-07-6), with molecular formula C6H9Cl3O2 and molecular weight 217.97 g/mol. IUPAC: butyl 2,2,2-trichloroacetate.
Chemical Property Profile of Butyl trichloroacetate
Property Insights of Butyl trichloroacetate
The XLogP value of 3.3 indicates that Butyl trichloroacetate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 26.3 Ų, Butyl trichloroacetate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Butyl trichloroacetate 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 trichloroacetate?
The CAS number of Butyl trichloroacetate is 3657-07-6.
What is the molecular formula of Butyl trichloroacetate?
The molecular formula of Butyl trichloroacetate is C6H9Cl3O2.
What is the molecular weight of Butyl trichloroacetate?
The molecular weight of Butyl trichloroacetate is 217.97 g/mol.
Where can I buy Butyl trichloroacetate?
You can request a quote for Butyl trichloroacetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Butyl trichloroacetate?
Yes, KEHONG BIO provides custom synthesis services for Butyl trichloroacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.