Benzoic acid, pentafluoro-, 1,1-dimethylethyl ester
TL;DR: Benzoic acid, pentafluoro-, 1,1-dimethylethyl ester (CAS 98040-93-8) is a chemical compound with molecular formula C11H9F5O2 and molecular weight 268.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
tert-butyl 2,3,4,5,6-pentafluorobenzoate
Also Known As: tert-butyl 2,3,4,5,6-pentafluorobenzoate, Benzoic acid, pentafluoro-, 1,1-dimethylethyl ester, tert-Butyl pentafluorobenzoate, 9H-Pyrido[2,3-b]azepine-9-carbothioamide, 5,6,7,8-tetrahydro-, Benzoic acid, 2,3,4,5,6-pentafluoro-, 1,1-dimethylethyl ester
| Molecular Formula | C11H9F5O2 |
|---|---|
| Molecular Weight | 268.05 g/mol |
| LogP | 3.3374 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 268.05228 |
| Heavy Atoms | 18 |
| Complexity | 476.13065 |
Chemical Identifiers
| CAS Number | 98040-93-8 |
|---|---|
| SMILES | CC(C)(C)OC(=O)C1=C(C(=C(C(=C1F)F)F)F)F |
Product Overview
Benzoic acid, pentafluoro-, 1,1-dimethylethyl ester (CAS 98040-93-8), with molecular formula C11H9F5O2 and molecular weight 268.05 g/mol. IUPAC: tert-butyl 2,3,4,5,6-pentafluorobenzoate.
Chemical Property Profile of Benzoic acid, pentafluoro-, 1,1-dimethylethyl ester
Property Insights of Benzoic acid, pentafluoro-, 1,1-dimethylethyl ester
The XLogP value of 3.3374 indicates that Benzoic acid, pentafluoro-, 1,1-dimethylethyl 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, Benzoic acid, pentafluoro-, 1,1-dimethylethyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Benzoic acid, pentafluoro-, 1,1-dimethylethyl ester 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
Frequently Asked Questions
What is the CAS number of Benzoic acid, pentafluoro-, 1,1-dimethylethyl ester?
The CAS number of Benzoic acid, pentafluoro-, 1,1-dimethylethyl ester is 98040-93-8.
What is the molecular formula of Benzoic acid, pentafluoro-, 1,1-dimethylethyl ester?
The molecular formula of Benzoic acid, pentafluoro-, 1,1-dimethylethyl ester is C11H9F5O2.
What is the molecular weight of Benzoic acid, pentafluoro-, 1,1-dimethylethyl ester?
The molecular weight of Benzoic acid, pentafluoro-, 1,1-dimethylethyl ester is 268.05 g/mol.
Where can I buy Benzoic acid, pentafluoro-, 1,1-dimethylethyl ester?
You can request a quote for Benzoic acid, pentafluoro-, 1,1-dimethylethyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzoic acid, pentafluoro-, 1,1-dimethylethyl ester?
Yes, KEHONG BIO provides custom synthesis services for Benzoic acid, pentafluoro-, 1,1-dimethylethyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.