Pentafluorobenzoic acid, benzyl ester
TL;DR: Pentafluorobenzoic acid, benzyl ester (CAS 104856-46-4) is a chemical compound with molecular formula C14H7F5O2 and molecular weight 302.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
benzyl 2,3,4,5,6-pentafluorobenzoate
Also Known As: benzyl pentafluorobenzoate, Pentafluorobenzoic acid, benzyl ester, Benzyl 2,3,4,5,6-pentafluorobenzoate, 2,3,4,5,6-Pentafluorobenzoic acid benzyl ester, Benzoic acid, pentafluoro-, phenylmethyl ester
| Molecular Formula | C14H7F5O2 |
|---|---|
| Molecular Weight | 302.04 g/mol |
| LogP | 3.8 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 4 |
| Exact Mass | 302.03662 |
| Heavy Atoms | 21 |
| Complexity | 345.0 |
Chemical Identifiers
| CAS Number | 104856-46-4 |
|---|---|
| SMILES | C1=CC=C(C=C1)COC(=O)C2=C(C(=C(C(=C2F)F)F)F)F |
| InChIKey | WLPUFAZAMBXLPF-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Pentafluorobenzoic acid, benzyl ester (CAS 104856-46-4), with molecular formula C14H7F5O2 and molecular weight 302.04 g/mol. IUPAC: benzyl 2,3,4,5,6-pentafluorobenzoate.
Chemical Property Profile of Pentafluorobenzoic acid, benzyl ester
Property Insights of Pentafluorobenzoic acid, benzyl ester
The XLogP value of 3.8 indicates that Pentafluorobenzoic acid, benzyl ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 26.3 Ų, Pentafluorobenzoic acid, benzyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Pentafluorobenzoic acid, benzyl ester 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 Pentafluorobenzoic acid, benzyl ester?
The CAS number of Pentafluorobenzoic acid, benzyl ester is 104856-46-4.
What is the molecular formula of Pentafluorobenzoic acid, benzyl ester?
The molecular formula of Pentafluorobenzoic acid, benzyl ester is C14H7F5O2.
What is the molecular weight of Pentafluorobenzoic acid, benzyl ester?
The molecular weight of Pentafluorobenzoic acid, benzyl ester is 302.04 g/mol.
Where can I buy Pentafluorobenzoic acid, benzyl ester?
You can request a quote for Pentafluorobenzoic acid, benzyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Pentafluorobenzoic acid, benzyl ester?
Yes, KEHONG BIO provides custom synthesis services for Pentafluorobenzoic acid, benzyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.