3,4,6-Trifluorophthalonitrile
TL;DR: 3,4,6-Trifluorophthalonitrile (CAS 69173-87-1) is a chemical compound with molecular formula C8HF3N2 and molecular weight 182.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3,4,6-trifluorobenzene-1,2-dicarbonitrile
Also Known As: 3,4,6-trifluorophthalonitrile, 3,4,6-trifluorobenzene-1,2-dicarbonitrile, RefChem:270637
| Molecular Formula | C8HF3N2 |
|---|---|
| Molecular Weight | 182.01 g/mol |
| LogP | 1.84726 |
| Topological Polar Surface Area | 47.58 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 0 |
| Exact Mass | 182.00919 |
| Heavy Atoms | 13 |
| Complexity | 440.17307 |
Chemical Identifiers
| CAS Number | 69173-87-1 |
|---|---|
| SMILES | C1=C(C(=C(C(=C1F)F)C#N)C#N)F |
Product Overview
3,4,6-Trifluorophthalonitrile (CAS 69173-87-1), with molecular formula C8HF3N2 and molecular weight 182.01 g/mol. IUPAC: 3,4,6-trifluorobenzene-1,2-dicarbonitrile.
Chemical Property Profile of 3,4,6-Trifluorophthalonitrile
Property Insights of 3,4,6-Trifluorophthalonitrile
The XLogP value of 1.84726 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3,4,6-Trifluorophthalonitrile. With a topological polar surface area (TPSA) of 47.58 Ų, 3,4,6-Trifluorophthalonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3,4,6-Trifluorophthalonitrile has 0 hydrogen bond donor(s) and 2 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 3,4,6-Trifluorophthalonitrile?
The CAS number of 3,4,6-Trifluorophthalonitrile is 69173-87-1.
What is the molecular formula of 3,4,6-Trifluorophthalonitrile?
The molecular formula of 3,4,6-Trifluorophthalonitrile is C8HF3N2.
What is the molecular weight of 3,4,6-Trifluorophthalonitrile?
The molecular weight of 3,4,6-Trifluorophthalonitrile is 182.01 g/mol.
Where can I buy 3,4,6-Trifluorophthalonitrile?
You can request a quote for 3,4,6-Trifluorophthalonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3,4,6-Trifluorophthalonitrile?
Yes, KEHONG BIO provides custom synthesis services for 3,4,6-Trifluorophthalonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.