Benzoic acid, 4-fluoro-, 2,2-dimethylpropyl ester
TL;DR: Benzoic acid, 4-fluoro-, 2,2-dimethylpropyl ester (CAS 69912-03-4) is a chemical compound with molecular formula C12H15FO2 and molecular weight 210.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2,2-dimethylpropyl 4-fluorobenzoate
Also Known As: neopentyl p-fluorobenzoate, Neopentyl 4-fluorobenzoate, 2,2-dimethylpropyl 4-fluorobenzoate, Neopentyl 4-fluorobenzoate #, Benzoic acid, 4-fluoro-, 2,2-dimethylpropyl ester
| Molecular Formula | C12H15FO2 |
|---|---|
| Molecular Weight | 210.11 g/mol |
| LogP | 4.3 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 210.1056 |
| Heavy Atoms | 15 |
| Complexity | 212.0 |
Chemical Identifiers
| CAS Number | 69912-03-4 |
|---|---|
| SMILES | CC(C)(C)COC(=O)C1=CC=C(C=C1)F |
| InChIKey | SHHGFBLYQIMPHC-UHFFFAOYSA-N |
Product Overview
Benzoic acid, 4-fluoro-, 2,2-dimethylpropyl ester (CAS 69912-03-4), with molecular formula C12H15FO2 and molecular weight 210.11 g/mol. IUPAC: 2,2-dimethylpropyl 4-fluorobenzoate.
Chemical Property Profile of Benzoic acid, 4-fluoro-, 2,2-dimethylpropyl ester
Property Insights of Benzoic acid, 4-fluoro-, 2,2-dimethylpropyl ester
The XLogP value of 4.3 indicates that Benzoic acid, 4-fluoro-, 2,2-dimethylpropyl 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, 4-fluoro-, 2,2-dimethylpropyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Benzoic acid, 4-fluoro-, 2,2-dimethylpropyl ester has 0 hydrogen bond donor(s) and 3 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, 4-fluoro-, 2,2-dimethylpropyl ester?
The CAS number of Benzoic acid, 4-fluoro-, 2,2-dimethylpropyl ester is 69912-03-4.
What is the molecular formula of Benzoic acid, 4-fluoro-, 2,2-dimethylpropyl ester?
The molecular formula of Benzoic acid, 4-fluoro-, 2,2-dimethylpropyl ester is C12H15FO2.
What is the molecular weight of Benzoic acid, 4-fluoro-, 2,2-dimethylpropyl ester?
The molecular weight of Benzoic acid, 4-fluoro-, 2,2-dimethylpropyl ester is 210.11 g/mol.
Where can I buy Benzoic acid, 4-fluoro-, 2,2-dimethylpropyl ester?
You can request a quote for Benzoic acid, 4-fluoro-, 2,2-dimethylpropyl 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, 4-fluoro-, 2,2-dimethylpropyl ester?
Yes, KEHONG BIO provides custom synthesis services for Benzoic acid, 4-fluoro-, 2,2-dimethylpropyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.