4,4-Dichloro-3-(dichloromethyl)crotonic acid methyl ester
TL;DR: 4,4-Dichloro-3-(dichloromethyl)crotonic acid methyl ester (CAS 97055-36-2) is a chemical compound with molecular formula C6H6Cl4O2 and molecular weight 249.91 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 4,4-dichloro-3-(dichloromethyl)but-2-enoate
Also Known As: 4,4-Dichloro-3-(dichloromethyl)crotonic acid methyl ester, methyl 4,4-dichloro-3-(dichloromethyl)but-2-enoate, Methyl 2,4,4-Dichloro-3-(dichloromethyl)crotonate, Methyl 3-(dichloromethyl)-4,4-dichloro-2-butenoate, Methyl 4,4-dichloro-3-(dichloromethyl)-2-butenoate
| Molecular Formula | C6H6Cl4O2 |
|---|---|
| Molecular Weight | 249.91 g/mol |
| LogP | 3.1 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 4 |
| Exact Mass | 249.91219 |
| Heavy Atoms | 12 |
| Complexity | 178.0 |
Chemical Identifiers
| CAS Number | 97055-36-2 |
|---|---|
| SMILES | COC(=O)C=C(C(Cl)Cl)C(Cl)Cl |
| InChIKey | SDAXPQBGRAUIBB-UHFFFAOYSA-N |
Product Overview
4,4-Dichloro-3-(dichloromethyl)crotonic acid methyl ester (CAS 97055-36-2), with molecular formula C6H6Cl4O2 and molecular weight 249.91 g/mol. IUPAC: methyl 4,4-dichloro-3-(dichloromethyl)but-2-enoate.
Chemical Property Profile of 4,4-Dichloro-3-(dichloromethyl)crotonic acid methyl ester
Property Insights of 4,4-Dichloro-3-(dichloromethyl)crotonic acid methyl ester
The XLogP value of 3.1 indicates that 4,4-Dichloro-3-(dichloromethyl)crotonic acid methyl 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, 4,4-Dichloro-3-(dichloromethyl)crotonic acid methyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4,4-Dichloro-3-(dichloromethyl)crotonic acid methyl 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 4,4-Dichloro-3-(dichloromethyl)crotonic acid methyl ester?
The CAS number of 4,4-Dichloro-3-(dichloromethyl)crotonic acid methyl ester is 97055-36-2.
What is the molecular formula of 4,4-Dichloro-3-(dichloromethyl)crotonic acid methyl ester?
The molecular formula of 4,4-Dichloro-3-(dichloromethyl)crotonic acid methyl ester is C6H6Cl4O2.
What is the molecular weight of 4,4-Dichloro-3-(dichloromethyl)crotonic acid methyl ester?
The molecular weight of 4,4-Dichloro-3-(dichloromethyl)crotonic acid methyl ester is 249.91 g/mol.
Where can I buy 4,4-Dichloro-3-(dichloromethyl)crotonic acid methyl ester?
You can request a quote for 4,4-Dichloro-3-(dichloromethyl)crotonic acid methyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4,4-Dichloro-3-(dichloromethyl)crotonic acid methyl ester?
Yes, KEHONG BIO provides custom synthesis services for 4,4-Dichloro-3-(dichloromethyl)crotonic acid methyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.