Benzonitrile, 4-(trifluoromethyl)-
TL;DR: Benzonitrile, 4-(trifluoromethyl)- (CAS 455-18-5) 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.
4-(trifluoromethyl)benzonitrile
Also Known As: 4-(Trifluoromethyl)benzonitrile, 4-Trifluoromethylbenzonitrile, 4-Cyanobenzotrifluoride, ncr dxfff, Trifluoro-p-tolunitrile
| Molecular Formula | C8H4F3N |
|---|---|
| Molecular Weight | 171.03 g/mol |
| LogP | 2.9 |
| 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 | 192.0 |
Chemical Identifiers
| CAS Number | 455-18-5 |
|---|---|
| SMILES | C1=CC(=CC=C1C#N)C(F)(F)F |
| InChIKey | DRNJIKRLQJRKMM-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 8 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Benzonitrile, 4-(trifluoromethyl)- (CAS 455-18-5), with molecular formula C8H4F3N and molecular weight 171.03 g/mol. IUPAC: 4-(trifluoromethyl)benzonitrile.
Chemical Property Profile of Benzonitrile, 4-(trifluoromethyl)-
Property Insights of Benzonitrile, 4-(trifluoromethyl)-
The XLogP value of 2.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Benzonitrile, 4-(trifluoromethyl)-. With a topological polar surface area (TPSA) of 23.8 Ų, Benzonitrile, 4-(trifluoromethyl)- exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Benzonitrile, 4-(trifluoromethyl)- 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 Benzonitrile, 4-(trifluoromethyl)-?
The CAS number of Benzonitrile, 4-(trifluoromethyl)- is 455-18-5.
What is the molecular formula of Benzonitrile, 4-(trifluoromethyl)-?
The molecular formula of Benzonitrile, 4-(trifluoromethyl)- is C8H4F3N.
What is the molecular weight of Benzonitrile, 4-(trifluoromethyl)-?
The molecular weight of Benzonitrile, 4-(trifluoromethyl)- is 171.03 g/mol.
Where can I buy Benzonitrile, 4-(trifluoromethyl)-?
You can request a quote for Benzonitrile, 4-(trifluoromethyl)- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzonitrile, 4-(trifluoromethyl)-?
Yes, KEHONG BIO provides custom synthesis services for Benzonitrile, 4-(trifluoromethyl)- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.