Diethyl 2-(4-chloro-2-fluorophenyl)malonate
TL;DR: Diethyl 2-(4-chloro-2-fluorophenyl)malonate (CAS 680211-90-9) is a chemical compound with molecular formula C13H14ClFO4 and molecular weight 288.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
diethyl 2-(4-chloro-2-fluorophenyl)propanedioate
Also Known As: Diethyl 2-(4-chloro-2-fluorophenyl)malonate, Diethyl (4-Chloro-2-fluorophenyl)malonate, Diethyl 2-(4-chloro-2-fluoro-phenyl)propanedioate, diethyl 2-(4-chloro-2-fluorophenyl)propanedioate, Propanedioic acid, (4-chloro-2-fluorophenyl)-, diethyl ester
| Molecular Formula | C13H14ClFO4 |
|---|---|
| Molecular Weight | 288.06 g/mol |
| LogP | 2.6889 |
| Topological Polar Surface Area | 52.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 5 |
| Exact Mass | 288.05646 |
| Heavy Atoms | 19 |
| Complexity | 457.71106 |
Chemical Identifiers
| CAS Number | 680211-90-9 |
|---|---|
| SMILES | CCOC(=O)C(C1=C(C=C(C=C1)Cl)F)C(=O)OCC |
Product Overview
Diethyl 2-(4-chloro-2-fluorophenyl)malonate (CAS 680211-90-9), with molecular formula C13H14ClFO4 and molecular weight 288.06 g/mol. IUPAC: diethyl 2-(4-chloro-2-fluorophenyl)propanedioate.
Chemical Property Profile of Diethyl 2-(4-chloro-2-fluorophenyl)malonate
Property Insights of Diethyl 2-(4-chloro-2-fluorophenyl)malonate
The XLogP value of 2.6889 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Diethyl 2-(4-chloro-2-fluorophenyl)malonate. With a topological polar surface area (TPSA) of 52.6 Ų, Diethyl 2-(4-chloro-2-fluorophenyl)malonate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Diethyl 2-(4-chloro-2-fluorophenyl)malonate has 0 hydrogen bond donor(s) and 4 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 Diethyl 2-(4-chloro-2-fluorophenyl)malonate?
The CAS number of Diethyl 2-(4-chloro-2-fluorophenyl)malonate is 680211-90-9.
What is the molecular formula of Diethyl 2-(4-chloro-2-fluorophenyl)malonate?
The molecular formula of Diethyl 2-(4-chloro-2-fluorophenyl)malonate is C13H14ClFO4.
What is the molecular weight of Diethyl 2-(4-chloro-2-fluorophenyl)malonate?
The molecular weight of Diethyl 2-(4-chloro-2-fluorophenyl)malonate is 288.06 g/mol.
Where can I buy Diethyl 2-(4-chloro-2-fluorophenyl)malonate?
You can request a quote for Diethyl 2-(4-chloro-2-fluorophenyl)malonate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Diethyl 2-(4-chloro-2-fluorophenyl)malonate?
Yes, KEHONG BIO provides custom synthesis services for Diethyl 2-(4-chloro-2-fluorophenyl)malonate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.