Benzoic acid, 3-fluoro-, ethyl ester
TL;DR: Benzoic acid, 3-fluoro-, ethyl ester (CAS 451-02-5) is a chemical compound with molecular formula C9H9FO2 and molecular weight 168.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 3-fluorobenzoate
Also Known As: Ethyl 3-fluorobenzoate, Ethyl m-fluorobenzoate, 4-Fluoroguaiacol, 1H-Indazole, Benzoic acid, 3-fluoro-, ethyl ester
| Molecular Formula | C9H9FO2 |
|---|---|
| Molecular Weight | 168.06 g/mol |
| LogP | 2.6 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 168.05865 |
| Heavy Atoms | 12 |
| Complexity | 159.0 |
Chemical Identifiers
| CAS Number | 451-02-5 |
|---|---|
| SMILES | CCOC(=O)C1=CC(=CC=C1)F |
| InChIKey | SMMIKBXLEWTSJD-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 5 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Benzoic acid, 3-fluoro-, ethyl ester (CAS 451-02-5), with molecular formula C9H9FO2 and molecular weight 168.06 g/mol. IUPAC: ethyl 3-fluorobenzoate.
Chemical Property Profile of Benzoic acid, 3-fluoro-, ethyl ester
Property Insights of Benzoic acid, 3-fluoro-, ethyl ester
The XLogP value of 2.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Benzoic acid, 3-fluoro-, ethyl ester. With a topological polar surface area (TPSA) of 26.3 Ų, Benzoic acid, 3-fluoro-, ethyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Benzoic acid, 3-fluoro-, ethyl 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, 3-fluoro-, ethyl ester?
The CAS number of Benzoic acid, 3-fluoro-, ethyl ester is 451-02-5.
What is the molecular formula of Benzoic acid, 3-fluoro-, ethyl ester?
The molecular formula of Benzoic acid, 3-fluoro-, ethyl ester is C9H9FO2.
What is the molecular weight of Benzoic acid, 3-fluoro-, ethyl ester?
The molecular weight of Benzoic acid, 3-fluoro-, ethyl ester is 168.06 g/mol.
Where can I buy Benzoic acid, 3-fluoro-, ethyl ester?
You can request a quote for Benzoic acid, 3-fluoro-, ethyl 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, 3-fluoro-, ethyl ester?
Yes, KEHONG BIO provides custom synthesis services for Benzoic acid, 3-fluoro-, ethyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.