2,3,6-Trifluorophenylacetonitrile
TL;DR: 2,3,6-Trifluorophenylacetonitrile (CAS 114153-64-9) is a chemical compound with molecular formula C8H4F3N and molecular weight 171.02959 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
2-(2,3,6-trifluorophenyl)acetonitrile
Also Known As: 2,3,6-Trifluorophenylacetonitrile, 2-(2,3,6-trifluorophenyl)acetonitrile, Benzeneacetonitrile, 2,3,6-trifluoro-, 2,3,6-Trifluorobenzyl cyanide, Benzeneacetonitrile,2,3,6-trifluoro-
Technical Specifications
| Molecular Formula | C8H4F3N |
| Molecular Weight | 171.02959 g/mol |
| XLogP | 1.9 |
| Topological Polar Surface Area (TPSA) | 23.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 171.02959 Da |
| Heavy Atoms | 12 |
| Complexity | 198.0 |
| SMILES | C1=CC(=C(C(=C1F)CC#N)F)F |
| InChIKey | PQIFHBOOYBTJLD-UHFFFAOYSA-N |
Chemical Property Profile of 2,3,6-Trifluorophenylacetonitrile
Property Insights of 2,3,6-Trifluorophenylacetonitrile
The XLogP value of 1.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2,3,6-Trifluorophenylacetonitrile. With a topological polar surface area (TPSA) of 23.8 Ų, 2,3,6-Trifluorophenylacetonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2,3,6-Trifluorophenylacetonitrile 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
What is the CAS number of 2,3,6-Trifluorophenylacetonitrile?
The CAS number of 2,3,6-Trifluorophenylacetonitrile is 114153-64-9.
What is the molecular formula of 2,3,6-Trifluorophenylacetonitrile?
The molecular formula of 2,3,6-Trifluorophenylacetonitrile is C8H4F3N.
What is the molecular weight of 2,3,6-Trifluorophenylacetonitrile?
The molecular weight of 2,3,6-Trifluorophenylacetonitrile is 171.02959 g/mol.
Where can I buy 2,3,6-Trifluorophenylacetonitrile?
You can request a quote for 2,3,6-Trifluorophenylacetonitrile directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 2,3,6-Trifluorophenylacetonitrile?
Yes, CoreyChem provides custom synthesis services for 2,3,6-Trifluorophenylacetonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.