Ethyl trichloroacetate
TL;DR: Ethyl trichloroacetate (CAS 515-84-4) is a chemical compound with molecular formula C4H5Cl3O2 and molecular weight 189.94 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2,2,2-trichloroacetate
Also Known As: ETHYL TRICHLOROACETATE, ethyl 2,2,2-trichloroacetate, Trichloroethyl acetate, Acetic acid, trichloro-, ethyl ester, Tadalafil Impurity 59
| Molecular Formula | C4H5Cl3O2 |
|---|---|
| Molecular Weight | 189.94 g/mol |
| LogP | 2.4 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 189.93552 |
| Heavy Atoms | 9 |
| Complexity | 107.0 |
Chemical Identifiers
| CAS Number | 515-84-4 |
|---|---|
| SMILES | CCOC(=O)C(Cl)(Cl)Cl |
| InChIKey | SJMLNDPIJZBEKY-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 16 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Ethyl trichloroacetate (CAS 515-84-4), with molecular formula C4H5Cl3O2 and molecular weight 189.94 g/mol. IUPAC: ethyl 2,2,2-trichloroacetate.
Chemical Property Profile of Ethyl trichloroacetate
Property Insights of Ethyl trichloroacetate
The XLogP value of 2.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethyl trichloroacetate. With a topological polar surface area (TPSA) of 26.3 Ų, Ethyl trichloroacetate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Ethyl 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 Ethyl trichloroacetate?
The CAS number of Ethyl trichloroacetate is 515-84-4.
What is the molecular formula of Ethyl trichloroacetate?
The molecular formula of Ethyl trichloroacetate is C4H5Cl3O2.
What is the molecular weight of Ethyl trichloroacetate?
The molecular weight of Ethyl trichloroacetate is 189.94 g/mol.
Where can I buy Ethyl trichloroacetate?
You can request a quote for Ethyl trichloroacetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl trichloroacetate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl trichloroacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.