Sec-butyl trichloroacetate
TL;DR: Sec-butyl trichloroacetate (CAS 4484-80-4) 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.
butan-2-yl 2,2,2-trichloroacetate
Also Known As: Sec-butyl trichloroacetate, Butan-2-yl trichloroacetate, butan-2-yl 2,2,2-trichloroacetate, Sec-butyl trichloroacetate #, Trichloroacetic acid, 2-butyl ester
| Molecular Formula | C6H9Cl3O2 |
|---|---|
| Molecular Weight | 217.97 g/mol |
| LogP | 3.6 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 3 |
| Exact Mass | 217.96681 |
| Heavy Atoms | 11 |
| Complexity | 141.0 |
Chemical Identifiers
| CAS Number | 4484-80-4 |
|---|---|
| SMILES | CCC(C)OC(=O)C(Cl)(Cl)Cl |
| InChIKey | CJTKROHEGUUXOZ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Sec-butyl trichloroacetate (CAS 4484-80-4), with molecular formula C6H9Cl3O2 and molecular weight 217.97 g/mol. IUPAC: butan-2-yl 2,2,2-trichloroacetate.
Chemical Property Profile of Sec-butyl trichloroacetate
Property Insights of Sec-butyl trichloroacetate
The XLogP value of 3.6 indicates that Sec-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, Sec-butyl trichloroacetate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Sec-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 Sec-butyl trichloroacetate?
The CAS number of Sec-butyl trichloroacetate is 4484-80-4.
What is the molecular formula of Sec-butyl trichloroacetate?
The molecular formula of Sec-butyl trichloroacetate is C6H9Cl3O2.
What is the molecular weight of Sec-butyl trichloroacetate?
The molecular weight of Sec-butyl trichloroacetate is 217.97 g/mol.
Where can I buy Sec-butyl trichloroacetate?
You can request a quote for Sec-butyl trichloroacetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Sec-butyl trichloroacetate?
Yes, KEHONG BIO provides custom synthesis services for Sec-butyl trichloroacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.