3-氟苯乙腈
TL;DR: 3-氟苯乙腈 (CAS 501-00-8) is a chemical compound with molecular formula C8H6FN and molecular weight 135.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-氟苯乙腈
2-(3-fluorophenyl)acetonitrile
Also Known As: 3-Fluorophenylacetonitrile, 2-(3-fluorophenyl)acetonitrile, 3-Fluorobenzyl cyanide, m-Fluorophenylacetonitrile, Benzeneacetonitrile, 3-fluoro-
| Molecular Formula | C8H6FN |
|---|---|
| Molecular Weight | 135.05 g/mol |
| LogP | 2.0 |
| Topological Polar Surface Area | 23.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 135.04843 |
| Heavy Atoms | 10 |
| Complexity | 147.0 |
Chemical Identifiers
| CAS Number | 501-00-8 |
|---|---|
| SMILES | C1=CC(=CC(=C1)F)CC#N |
| InChIKey | DEJPYROXSVVWIE-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 5 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-氟苯乙腈 (CAS 501-00-8), with molecular formula C8H6FN and molecular weight 135.05 g/mol. IUPAC: 2-(3-fluorophenyl)acetonitrile.
Chemical Property Profile of 3-氟苯乙腈
Property Insights of 3-氟苯乙腈
The XLogP value of 2.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-氟苯乙腈. With a topological polar surface area (TPSA) of 23.8 Ų, 3-氟苯乙腈 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-氟苯乙腈 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-氟苯乙腈?
The CAS number of 3-氟苯乙腈 is 501-00-8.
What is the molecular formula of 3-氟苯乙腈?
The molecular formula of 3-氟苯乙腈 is C8H6FN.
What is the molecular weight of 3-氟苯乙腈?
The molecular weight of 3-氟苯乙腈 is 135.05 g/mol.
Where can I buy 3-氟苯乙腈?
You can request a quote for 3-氟苯乙腈 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-氟苯乙腈?
Yes, KEHONG BIO provides custom synthesis services for 3-氟苯乙腈 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.