(3,4-Difluorophenyl)acetonitrile
TL;DR: (3,4-Difluorophenyl)acetonitrile (CAS 658-99-1) is a chemical compound with molecular formula C8H5F2N and molecular weight 153.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(3,4-difluorophenyl)acetonitrile
Also Known As: 3,4-Difluorophenylacetonitrile, 2-(3,4-difluorophenyl)acetonitrile, 3,4-Difluorobenzyl cyanide, nc1r cf df, (3,4-Difluorophenyl)acetonitrile
| Molecular Formula | C8H5F2N |
|---|---|
| Molecular Weight | 153.04 g/mol |
| LogP | 1.8 |
| Topological Polar Surface Area | 23.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Exact Mass | 153.039 |
| Heavy Atoms | 11 |
| Complexity | 172.0 |
Chemical Identifiers
| CAS Number | 658-99-1 |
|---|---|
| SMILES | C1=CC(=C(C=C1CC#N)F)F |
| InChIKey | GNPYERUNJMDEFQ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 8 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
(3,4-Difluorophenyl)acetonitrile (CAS 658-99-1), with molecular formula C8H5F2N and molecular weight 153.04 g/mol. IUPAC: 2-(3,4-difluorophenyl)acetonitrile.
Chemical Property Profile of (3,4-Difluorophenyl)acetonitrile
Property Insights of (3,4-Difluorophenyl)acetonitrile
The XLogP value of 1.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for (3,4-Difluorophenyl)acetonitrile. With a topological polar surface area (TPSA) of 23.8 Ų, (3,4-Difluorophenyl)acetonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, (3,4-Difluorophenyl)acetonitrile 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 (3,4-Difluorophenyl)acetonitrile?
The CAS number of (3,4-Difluorophenyl)acetonitrile is 658-99-1.
What is the molecular formula of (3,4-Difluorophenyl)acetonitrile?
The molecular formula of (3,4-Difluorophenyl)acetonitrile is C8H5F2N.
What is the molecular weight of (3,4-Difluorophenyl)acetonitrile?
The molecular weight of (3,4-Difluorophenyl)acetonitrile is 153.04 g/mol.
Where can I buy (3,4-Difluorophenyl)acetonitrile?
You can request a quote for (3,4-Difluorophenyl)acetonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (3,4-Difluorophenyl)acetonitrile?
Yes, KEHONG BIO provides custom synthesis services for (3,4-Difluorophenyl)acetonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.