Methyl dichloroacetate
TL;DR: Methyl dichloroacetate (CAS 116-54-1) is a chemical compound with molecular formula C3H4Cl2O2 and molecular weight 141.96 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2,2-dichloroacetate
Also Known As: METHYL DICHLOROACETATE, Methyl 2,2-dichloroacetate, Dichloroacetic acid methyl ester, Acetic acid, dichloro-, methyl ester, methyldichloroethanoate
| Molecular Formula | C3H4Cl2O2 |
|---|---|
| Molecular Weight | 141.96 g/mol |
| LogP | 1.5 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 141.95883 |
| Heavy Atoms | 7 |
| Complexity | 71.0 |
| Melting Point | -52.2 °C |
| Boiling Point | 142.8 °C at 760 mmHg |
| Density | 1.3774 at 20.0 °C |
| Flash Point | 80.0 °C |
| Vapor Pressure | 4.5 [mmHg] |
Chemical Identifiers
| CAS Number | 116-54-1 |
|---|---|
| SMILES | COC(=O)C(Cl)Cl |
| InChIKey | HKMLRUAPIDAGIE-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 15 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Methyl dichloroacetate (CAS 116-54-1), with molecular formula C3H4Cl2O2 and molecular weight 141.96 g/mol. IUPAC: methyl 2,2-dichloroacetate.
Chemical Property Profile of Methyl dichloroacetate
Property Insights of Methyl dichloroacetate
The XLogP value of 1.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl dichloroacetate. With a topological polar surface area (TPSA) of 26.3 Ų, Methyl dichloroacetate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Methyl dichloroacetate 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 Methyl dichloroacetate?
The CAS number of Methyl dichloroacetate is 116-54-1.
What is the molecular formula of Methyl dichloroacetate?
The molecular formula of Methyl dichloroacetate is C3H4Cl2O2.
What is the molecular weight of Methyl dichloroacetate?
The molecular weight of Methyl dichloroacetate is 141.96 g/mol.
Where can I buy Methyl dichloroacetate?
You can request a quote for Methyl dichloroacetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl dichloroacetate?
Yes, KEHONG BIO provides custom synthesis services for Methyl dichloroacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.