Trichloroacetic acid, 3-methylbut-2-enyl ester
TL;DR: Trichloroacetic acid, 3-methylbut-2-enyl ester (CAS 96546-89-3) is a chemical compound with molecular formula C7H9Cl3O2 and molecular weight 229.97 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-methylbut-2-enyl 2,2,2-trichloroacetate
Also Known As: Trichloroacetic acid, 3-methylbut-2-enyl ester, 3-methylbut-2-enyl 2,2,2-trichloroacetate, 3-Methylbut-2-en-1-yl trichloroacetate, Acetic acid, trichloro-, 3-methyl-2-butenyl ester, Acetic acid,trichloro-,3-methyl-2-butenyl ester
| Molecular Formula | C7H9Cl3O2 |
|---|---|
| Molecular Weight | 229.97 g/mol |
| LogP | 3.5 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 3 |
| Exact Mass | 229.96681 |
| Heavy Atoms | 12 |
| Complexity | 189.0 |
Chemical Identifiers
| CAS Number | 96546-89-3 |
|---|---|
| SMILES | CC(=CCOC(=O)C(Cl)(Cl)Cl)C |
| InChIKey | NYRNTCPRCWEVKU-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Trichloroacetic acid, 3-methylbut-2-enyl ester (CAS 96546-89-3), with molecular formula C7H9Cl3O2 and molecular weight 229.97 g/mol. IUPAC: 3-methylbut-2-enyl 2,2,2-trichloroacetate.
Chemical Property Profile of Trichloroacetic acid, 3-methylbut-2-enyl ester
Property Insights of Trichloroacetic acid, 3-methylbut-2-enyl ester
The XLogP value of 3.5 indicates that Trichloroacetic acid, 3-methylbut-2-enyl ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 26.3 Ų, Trichloroacetic acid, 3-methylbut-2-enyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Trichloroacetic acid, 3-methylbut-2-enyl ester 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 Trichloroacetic acid, 3-methylbut-2-enyl ester?
The CAS number of Trichloroacetic acid, 3-methylbut-2-enyl ester is 96546-89-3.
What is the molecular formula of Trichloroacetic acid, 3-methylbut-2-enyl ester?
The molecular formula of Trichloroacetic acid, 3-methylbut-2-enyl ester is C7H9Cl3O2.
What is the molecular weight of Trichloroacetic acid, 3-methylbut-2-enyl ester?
The molecular weight of Trichloroacetic acid, 3-methylbut-2-enyl ester is 229.97 g/mol.
Where can I buy Trichloroacetic acid, 3-methylbut-2-enyl ester?
You can request a quote for Trichloroacetic acid, 3-methylbut-2-enyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Trichloroacetic acid, 3-methylbut-2-enyl ester?
Yes, KEHONG BIO provides custom synthesis services for Trichloroacetic acid, 3-methylbut-2-enyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.