Ethyl perfluorobenzoate
TL;DR: Ethyl perfluorobenzoate (CAS 4522-93-4) is a chemical compound with molecular formula C9H5F5O2 and molecular weight 240.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2,3,4,5,6-pentafluorobenzoate
Also Known As: Ethyl pentafluorobenzoate, Ethyl 2,3,4,5,6-pentafluorobenzoate, Ethyl perfluorobenzoate, ETHYLPENTAFLUOROBENZOATE, Pentafluorobenzoic Acid Ethyl Ester
| Molecular Formula | C9H5F5O2 |
|---|---|
| Molecular Weight | 240.02 g/mol |
| LogP | 2.6 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 3 |
| Exact Mass | 240.02097 |
| Heavy Atoms | 16 |
| Complexity | 246.0 |
Chemical Identifiers
| CAS Number | 4522-93-4 |
|---|---|
| SMILES | CCOC(=O)C1=C(C(=C(C(=C1F)F)F)F)F |
| InChIKey | DFUDMSIRGGTHGI-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 7 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Ethyl perfluorobenzoate (CAS 4522-93-4), with molecular formula C9H5F5O2 and molecular weight 240.02 g/mol. IUPAC: ethyl 2,3,4,5,6-pentafluorobenzoate.
Chemical Property Profile of Ethyl perfluorobenzoate
Property Insights of Ethyl perfluorobenzoate
The XLogP value of 2.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethyl perfluorobenzoate. With a topological polar surface area (TPSA) of 26.3 Ų, Ethyl perfluorobenzoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Ethyl perfluorobenzoate has 0 hydrogen bond donor(s) and 7 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 Ethyl perfluorobenzoate?
The CAS number of Ethyl perfluorobenzoate is 4522-93-4.
What is the molecular formula of Ethyl perfluorobenzoate?
The molecular formula of Ethyl perfluorobenzoate is C9H5F5O2.
What is the molecular weight of Ethyl perfluorobenzoate?
The molecular weight of Ethyl perfluorobenzoate is 240.02 g/mol.
Where can I buy Ethyl perfluorobenzoate?
You can request a quote for Ethyl perfluorobenzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl perfluorobenzoate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl perfluorobenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.