Methyl Pentafluorobenzoate
TL;DR: Methyl Pentafluorobenzoate (CAS 36629-42-2) is a chemical compound with molecular formula C8H3F5O2 and molecular weight 226.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2,3,4,5,6-pentafluorobenzoate
Also Known As: Methyl pentafluorobenzoate, Methyl 2,3,4,5,6-pentafluorobenzoate, Methyl Perfluorobenzoate, METHYLPENTAFLUOROBENZOATE, methyl pentafluorbenzoate
| Molecular Formula | C8H3F5O2 |
|---|---|
| Molecular Weight | 226.01 g/mol |
| LogP | 2.3 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 2 |
| Exact Mass | 226.00533 |
| Heavy Atoms | 15 |
| Complexity | 233.0 |
Chemical Identifiers
| CAS Number | 36629-42-2 |
|---|---|
| SMILES | COC(=O)C1=C(C(=C(C(=C1F)F)F)F)F |
| InChIKey | UXJRQNXHCZKHRJ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 7 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Methyl Pentafluorobenzoate (CAS 36629-42-2), with molecular formula C8H3F5O2 and molecular weight 226.01 g/mol. IUPAC: methyl 2,3,4,5,6-pentafluorobenzoate.
Chemical Property Profile of Methyl Pentafluorobenzoate
Property Insights of Methyl Pentafluorobenzoate
The XLogP value of 2.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl Pentafluorobenzoate. With a topological polar surface area (TPSA) of 26.3 Ų, Methyl Pentafluorobenzoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Methyl Pentafluorobenzoate 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 Methyl Pentafluorobenzoate?
The CAS number of Methyl Pentafluorobenzoate is 36629-42-2.
What is the molecular formula of Methyl Pentafluorobenzoate?
The molecular formula of Methyl Pentafluorobenzoate is C8H3F5O2.
What is the molecular weight of Methyl Pentafluorobenzoate?
The molecular weight of Methyl Pentafluorobenzoate is 226.01 g/mol.
Where can I buy Methyl Pentafluorobenzoate?
You can request a quote for Methyl Pentafluorobenzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl Pentafluorobenzoate?
Yes, KEHONG BIO provides custom synthesis services for Methyl Pentafluorobenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.