2-(5-Fluoro-2-nitrophenyl)acetonitrile
TL;DR: 2-(5-Fluoro-2-nitrophenyl)acetonitrile (CAS 3456-75-5) is a chemical compound with molecular formula C8H5FN2O2 and molecular weight 180.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(5-fluoro-2-nitrophenyl)acetonitrile
Also Known As: 5-Fluoro-2-nitrophenylacetonitrile, 2-(5-fluoro-2-nitrophenyl)acetonitrile, 5-Fluoro-2-nitrobenzeneacetonitrile, Benzeneacetonitrile, 5-fluoro-2-nitro-, Acetonitrile, (5-fluoro-2-nitrophenyl)-
| Molecular Formula | C8H5FN2O2 |
|---|---|
| Molecular Weight | 180.03 g/mol |
| LogP | 1.5 |
| Topological Polar Surface Area | 69.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 180.03351 |
| Heavy Atoms | 13 |
| Complexity | 242.0 |
Chemical Identifiers
| CAS Number | 3456-75-5 |
|---|---|
| SMILES | C1=CC(=C(C=C1F)CC#N)[N+](=O)[O-] |
| InChIKey | YETOJTGGLXHUCS-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2-(5-Fluoro-2-nitrophenyl)acetonitrile (CAS 3456-75-5), with molecular formula C8H5FN2O2 and molecular weight 180.03 g/mol. IUPAC: 2-(5-fluoro-2-nitrophenyl)acetonitrile.
Chemical Property Profile of 2-(5-Fluoro-2-nitrophenyl)acetonitrile
Property Insights of 2-(5-Fluoro-2-nitrophenyl)acetonitrile
The XLogP value of 1.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-(5-Fluoro-2-nitrophenyl)acetonitrile. The TPSA of 69.6 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-(5-Fluoro-2-nitrophenyl)acetonitrile. Following Lipinski's Rule of Five, 2-(5-Fluoro-2-nitrophenyl)acetonitrile has 0 hydrogen bond donor(s) and 4 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 2-(5-Fluoro-2-nitrophenyl)acetonitrile?
The CAS number of 2-(5-Fluoro-2-nitrophenyl)acetonitrile is 3456-75-5.
What is the molecular formula of 2-(5-Fluoro-2-nitrophenyl)acetonitrile?
The molecular formula of 2-(5-Fluoro-2-nitrophenyl)acetonitrile is C8H5FN2O2.
What is the molecular weight of 2-(5-Fluoro-2-nitrophenyl)acetonitrile?
The molecular weight of 2-(5-Fluoro-2-nitrophenyl)acetonitrile is 180.03 g/mol.
Where can I buy 2-(5-Fluoro-2-nitrophenyl)acetonitrile?
You can request a quote for 2-(5-Fluoro-2-nitrophenyl)acetonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-(5-Fluoro-2-nitrophenyl)acetonitrile?
Yes, KEHONG BIO provides custom synthesis services for 2-(5-Fluoro-2-nitrophenyl)acetonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.