2,5-Difluorobenzonitrile
TL;DR: 2,5-Difluorobenzonitrile (CAS 4823-45-4) is a chemical compound with molecular formula C1=CC(=C(C=C1F)C#N)F and molecular weight 139.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2,5-difluorobenzonitrile
Also Known As: 2,5-Difluorobenzonitrile, ncr bf ef, Benzonitrile, 2,5-difluoro-, 2-Biphenylylisocyanate, 2,5-Difluoro-Benzonitrile
| Molecular Formula | C1=CC(=C(C=C1F)C#N)F |
|---|---|
| Molecular Weight | 139.02 g/mol |
| LogP | 2.0 |
| Topological Polar Surface Area | 23.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 0 |
| Exact Mass | 139.02336 |
| Heavy Atoms | 10 |
| Complexity | 160.0 |
Chemical Identifiers
| CAS Number | 4823-45-4 |
|---|---|
| SMILES | C1=CC(=C(C=C1F)C#N)F |
| InChIKey | OJTMHIMQUQOLJV-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 8 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2,5-Difluorobenzonitrile (CAS 4823-45-4), with molecular formula C1=CC(=C(C=C1F)C#N)F and molecular weight 139.02 g/mol. IUPAC: 2,5-difluorobenzonitrile.
Chemical Property Profile of 2,5-Difluorobenzonitrile
Property Insights of 2,5-Difluorobenzonitrile
The XLogP value of 2.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2,5-Difluorobenzonitrile. With a topological polar surface area (TPSA) of 23.8 Ų, 2,5-Difluorobenzonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2,5-Difluorobenzonitrile 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 2,5-Difluorobenzonitrile?
The CAS number of 2,5-Difluorobenzonitrile is 4823-45-4.
What is the molecular formula of 2,5-Difluorobenzonitrile?
The molecular formula of 2,5-Difluorobenzonitrile is C1=CC(=C(C=C1F)C#N)F.
What is the molecular weight of 2,5-Difluorobenzonitrile?
The molecular weight of 2,5-Difluorobenzonitrile is 139.02 g/mol.
Where can I buy 2,5-Difluorobenzonitrile?
You can request a quote for 2,5-Difluorobenzonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2,5-Difluorobenzonitrile?
Yes, KEHONG BIO provides custom synthesis services for 2,5-Difluorobenzonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.