Methyl dichloroacetate
TL;DR: Methyl dichloroacetate (CAS 116-54-1) is a chemical compound with molecular formula C3H4Cl2O2 and molecular weight 141.95883 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
methyl 2,2-dichloroacetate
Also Known As: METHYL DICHLOROACETATE, Methyl 2,2-dichloroacetate, Dichloroacetic acid methyl ester, Acetic acid, dichloro-, methyl ester, methyldichloroethanoate
Application Areas
Top 5 of 15 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C3H4Cl2O2 |
| Molecular Weight | 141.95883 g/mol |
| XLogP | 1.5 |
| Topological Polar Surface Area (TPSA) | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 141.95883 Da |
| Heavy Atoms | 7 |
| Complexity | 71.0 |
| Melting Point | -62 °F (USCG, 1999) |
| Boiling Point | 289 °F at 760 mmHg (USCG, 1999) |
| Density | 1.3774 at 68 °F (USCG, 1999) - Denser than water; will sink |
| Flash Point | 176 °F (USCG, 1999) |
| Vapor Pressure | 4.5 [mmHg] |
| SMILES | COC(=O)C(Cl)Cl |
| InChIKey | HKMLRUAPIDAGIE-UHFFFAOYSA-N |
Product Description
Applications: Methyl dichloroacetate is used in heterocycle construction in medicinal chemistry and agrochemical discovery, as well as pharmaceutical synthesis routes and API production. It commonly serves as a versatile building block for organic synthesis. Available from CoreyChem as both catalog item and custom-synthesis project (mg to ton scale), with full analytical documentation (COA, MSDS, HPLC, NMR, MS).
Methyl dichloroacetate is a heterocyclic building block identified by CAS number 116-54-1 and the molecular formula C3H4Cl2O2 and a molecular weight of 141.96 g/mol. Physically, the compound has a density of 1.3774 at 68 °F (USCG, 1999) - Denser than water; will sink g/cm³. Synonyms include METHYL DICHLOROACETATE and Methyl 2,2-dichloroacetate.
Custom synthesis and full analytical documentation (COA/MSDS) are available from CoreyChem. Request a quotation with your required quantity and purity for current lead time and pricing.
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
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 141.95883 g/mol.
What are the applications of Methyl dichloroacetate?
Methyl dichloroacetate is used in heterocycle construction in medicinal chemistry and agrochemical discovery, as well as pharmaceutical synthesis routes and API production. It commonly serves as a versatile building block for organic synthesis. Available from CoreyChem as both catalog item and...
Where can I buy Methyl dichloroacetate?
You can request a quote for Methyl dichloroacetate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Methyl dichloroacetate?
Yes, CoreyChem provides custom synthesis services for Methyl dichloroacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.