Benzoic acid, 3-fluoro-, methyl ester
TL;DR: Benzoic acid, 3-fluoro-, methyl ester (CAS 455-68-5) is a chemical compound with molecular formula C8H7FO2 and molecular weight 154.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 3-fluorobenzoate
Also Known As: Methyl 3-fluorobenzoate, 3-fluorobenzoic acid methyl ester, methyl3-fluorobenzoate, methyl m-fluorobenzoate, benzoic acid, 3-fluoro-, methyl ester
| Molecular Formula | C8H7FO2 |
|---|---|
| Molecular Weight | 154.04 g/mol |
| LogP | 2.3 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 154.04301 |
| Heavy Atoms | 11 |
| Complexity | 147.0 |
Chemical Identifiers
| CAS Number | 455-68-5 |
|---|---|
| SMILES | COC(=O)C1=CC(=CC=C1)F |
| InChIKey | YXZNVLYXBIIIOB-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-, methyl ester (CAS 455-68-5), with molecular formula C8H7FO2 and molecular weight 154.04 g/mol. IUPAC: methyl 3-fluorobenzoate.
Chemical Property Profile of Benzoic acid, 3-fluoro-, methyl ester
Property Insights of Benzoic acid, 3-fluoro-, methyl ester
The XLogP value of 2.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Benzoic acid, 3-fluoro-, methyl ester. With a topological polar surface area (TPSA) of 26.3 Ų, Benzoic acid, 3-fluoro-, methyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Benzoic acid, 3-fluoro-, methyl 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-, methyl ester?
The CAS number of Benzoic acid, 3-fluoro-, methyl ester is 455-68-5.
What is the molecular formula of Benzoic acid, 3-fluoro-, methyl ester?
The molecular formula of Benzoic acid, 3-fluoro-, methyl ester is C8H7FO2.
What is the molecular weight of Benzoic acid, 3-fluoro-, methyl ester?
The molecular weight of Benzoic acid, 3-fluoro-, methyl ester is 154.04 g/mol.
Where can I buy Benzoic acid, 3-fluoro-, methyl ester?
You can request a quote for Benzoic acid, 3-fluoro-, methyl 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-, methyl ester?
Yes, KEHONG BIO provides custom synthesis services for Benzoic acid, 3-fluoro-, methyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.