2-(Trifluoromethyl)benzonitrile
TL;DR: 2-(Trifluoromethyl)benzonitrile (CAS 447-60-9) is a chemical compound with molecular formula C8H4F3N and molecular weight 171.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(trifluoromethyl)benzonitrile
Also Known As: 2-(Trifluoromethyl)benzonitrile, 2-Cyanobenzotrifluoride, o-Trifluoromethylbenzonitrile, ncr bxfff, 4-Phenylbenzaldehyde
| Molecular Formula | C8H4F3N |
|---|---|
| Molecular Weight | 171.03 g/mol |
| LogP | 2.7 |
| Topological Polar Surface Area | 23.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 0 |
| Exact Mass | 171.02959 |
| Heavy Atoms | 12 |
| Complexity | 200.0 |
Chemical Identifiers
| CAS Number | 447-60-9 |
|---|---|
| SMILES | C1=CC=C(C(=C1)C#N)C(F)(F)F |
| InChIKey | SOZGHDCEWOLLHV-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 8 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2-(Trifluoromethyl)benzonitrile (CAS 447-60-9), with molecular formula C8H4F3N and molecular weight 171.03 g/mol. IUPAC: 2-(trifluoromethyl)benzonitrile.
Chemical Property Profile of 2-(Trifluoromethyl)benzonitrile
Property Insights of 2-(Trifluoromethyl)benzonitrile
The XLogP value of 2.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-(Trifluoromethyl)benzonitrile. With a topological polar surface area (TPSA) of 23.8 Ų, 2-(Trifluoromethyl)benzonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-(Trifluoromethyl)benzonitrile 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-(Trifluoromethyl)benzonitrile?
The CAS number of 2-(Trifluoromethyl)benzonitrile is 447-60-9.
What is the molecular formula of 2-(Trifluoromethyl)benzonitrile?
The molecular formula of 2-(Trifluoromethyl)benzonitrile is C8H4F3N.
What is the molecular weight of 2-(Trifluoromethyl)benzonitrile?
The molecular weight of 2-(Trifluoromethyl)benzonitrile is 171.03 g/mol.
Where can I buy 2-(Trifluoromethyl)benzonitrile?
You can request a quote for 2-(Trifluoromethyl)benzonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-(Trifluoromethyl)benzonitrile?
Yes, KEHONG BIO provides custom synthesis services for 2-(Trifluoromethyl)benzonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.