Dichloroacetic acid, 4-cyanophenyl ester
TL;DR: Dichloroacetic acid, 4-cyanophenyl ester (CAS 244064-79-7) is a chemical compound with molecular formula C9H5Cl2NO2 and molecular weight 228.97 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(4-cyanophenyl) 2,2-dichloroacetate
Also Known As: 4-cyanophenyl dichloroacetate, Dichloroacetic acid, 4-cyanophenyl ester, 4-cyanophenyl 2,2-dichloroacetate, (4-cyanophenyl) 2,2-dichloroacetate, Dichloroacetic acid 4-cyanophenyl ester
| Molecular Formula | C9H5Cl2NO2 |
|---|---|
| Molecular Weight | 228.97 g/mol |
| LogP | 2.7 |
| Topological Polar Surface Area | 50.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 228.96973 |
| Heavy Atoms | 14 |
| Complexity | 251.0 |
Chemical Identifiers
| CAS Number | 244064-79-7 |
|---|---|
| SMILES | C1=CC(=CC=C1C#N)OC(=O)C(Cl)Cl |
| InChIKey | FZXOVVSGYFFISB-UHFFFAOYSA-N |
Product Overview
Dichloroacetic acid, 4-cyanophenyl ester (CAS 244064-79-7), with molecular formula C9H5Cl2NO2 and molecular weight 228.97 g/mol. IUPAC: (4-cyanophenyl) 2,2-dichloroacetate.
Chemical Property Profile of Dichloroacetic acid, 4-cyanophenyl ester
Property Insights of Dichloroacetic acid, 4-cyanophenyl ester
The XLogP value of 2.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Dichloroacetic acid, 4-cyanophenyl ester. With a topological polar surface area (TPSA) of 50.1 Ų, Dichloroacetic acid, 4-cyanophenyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Dichloroacetic acid, 4-cyanophenyl ester has 0 hydrogen bond donor(s) and 3 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 Dichloroacetic acid, 4-cyanophenyl ester?
The CAS number of Dichloroacetic acid, 4-cyanophenyl ester is 244064-79-7.
What is the molecular formula of Dichloroacetic acid, 4-cyanophenyl ester?
The molecular formula of Dichloroacetic acid, 4-cyanophenyl ester is C9H5Cl2NO2.
What is the molecular weight of Dichloroacetic acid, 4-cyanophenyl ester?
The molecular weight of Dichloroacetic acid, 4-cyanophenyl ester is 228.97 g/mol.
Where can I buy Dichloroacetic acid, 4-cyanophenyl ester?
You can request a quote for Dichloroacetic acid, 4-cyanophenyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Dichloroacetic acid, 4-cyanophenyl ester?
Yes, KEHONG BIO provides custom synthesis services for Dichloroacetic acid, 4-cyanophenyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.