3-Fluorobenzonitrile
TL;DR: 3-Fluorobenzonitrile (CAS 403-54-3) is a chemical compound with molecular formula C7H4FN and molecular weight 121.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-fluorobenzonitrile
Also Known As: 3-Fluorobenzonitrile, m-Fluorobenzonitrile, Benzonitrile, 3-fluoro-, m-Cyanofluorobenzene, null
| Molecular Formula | C7H4FN |
|---|---|
| Molecular Weight | 121.03 g/mol |
| LogP | 1.5 |
| Topological Polar Surface Area | 23.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 0 |
| Exact Mass | 121.032776 |
| Heavy Atoms | 9 |
| Complexity | 135.0 |
Chemical Identifiers
| CAS Number | 403-54-3 |
|---|---|
| SMILES | C1=CC(=CC(=C1)F)C#N |
| InChIKey | JZTPKAROPNTQQV-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 15 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-Fluorobenzonitrile (CAS 403-54-3), with molecular formula C7H4FN and molecular weight 121.03 g/mol. IUPAC: 3-fluorobenzonitrile.
Chemical Property Profile of 3-Fluorobenzonitrile
Property Insights of 3-Fluorobenzonitrile
The XLogP value of 1.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Fluorobenzonitrile. With a topological polar surface area (TPSA) of 23.8 Ų, 3-Fluorobenzonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Fluorobenzonitrile 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 3-Fluorobenzonitrile?
The CAS number of 3-Fluorobenzonitrile is 403-54-3.
What is the molecular formula of 3-Fluorobenzonitrile?
The molecular formula of 3-Fluorobenzonitrile is C7H4FN.
What is the molecular weight of 3-Fluorobenzonitrile?
The molecular weight of 3-Fluorobenzonitrile is 121.03 g/mol.
Where can I buy 3-Fluorobenzonitrile?
You can request a quote for 3-Fluorobenzonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Fluorobenzonitrile?
Yes, KEHONG BIO provides custom synthesis services for 3-Fluorobenzonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.