(E)-3-Chloro-3-(4-fluorophenyl)acrylonitrile
TL;DR: (E)-3-Chloro-3-(4-fluorophenyl)acrylonitrile (CAS 126417-76-3) is a chemical compound with molecular formula C9H5ClFN and molecular weight 181.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(E)-3-chloro-3-(4-fluorophenyl)prop-2-enenitrile
Also Known As: starbld0007639, (E)-3-Chloro-3-(4-fluorophenyl)acrylonitrile, 3-Chloro-3-(4-fluorophenyl)acrylonitrile, trans-3-Chloro-3-(4-fluorophenyl)acrylonitrile, (E)-3-chloro-3-(4-fluorophenyl)prop-2-enenitrile
| Molecular Formula | C9H5ClFN |
|---|---|
| Molecular Weight | 181.01 g/mol |
| LogP | 2.92898 |
| Topological Polar Surface Area | 23.79 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 1 |
| Exact Mass | 181.00946 |
| Heavy Atoms | 12 |
| Complexity | 334.54132 |
Chemical Identifiers
| CAS Number | 126417-76-3 |
|---|---|
| SMILES | C1=CC(=CC=C1/C(=C\C#N)/Cl)F |
Product Overview
(E)-3-Chloro-3-(4-fluorophenyl)acrylonitrile (CAS 126417-76-3), with molecular formula C9H5ClFN and molecular weight 181.01 g/mol. IUPAC: (E)-3-chloro-3-(4-fluorophenyl)prop-2-enenitrile.
Chemical Property Profile of (E)-3-Chloro-3-(4-fluorophenyl)acrylonitrile
Property Insights of (E)-3-Chloro-3-(4-fluorophenyl)acrylonitrile
The XLogP value of 2.92898 suggests moderate lipophilicity, balancing water solubility and membrane permeability for (E)-3-Chloro-3-(4-fluorophenyl)acrylonitrile. With a topological polar surface area (TPSA) of 23.79 Ų, (E)-3-Chloro-3-(4-fluorophenyl)acrylonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, (E)-3-Chloro-3-(4-fluorophenyl)acrylonitrile has 0 hydrogen bond donor(s) and 1 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 (E)-3-Chloro-3-(4-fluorophenyl)acrylonitrile?
The CAS number of (E)-3-Chloro-3-(4-fluorophenyl)acrylonitrile is 126417-76-3.
What is the molecular formula of (E)-3-Chloro-3-(4-fluorophenyl)acrylonitrile?
The molecular formula of (E)-3-Chloro-3-(4-fluorophenyl)acrylonitrile is C9H5ClFN.
What is the molecular weight of (E)-3-Chloro-3-(4-fluorophenyl)acrylonitrile?
The molecular weight of (E)-3-Chloro-3-(4-fluorophenyl)acrylonitrile is 181.01 g/mol.
Where can I buy (E)-3-Chloro-3-(4-fluorophenyl)acrylonitrile?
You can request a quote for (E)-3-Chloro-3-(4-fluorophenyl)acrylonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (E)-3-Chloro-3-(4-fluorophenyl)acrylonitrile?
Yes, KEHONG BIO provides custom synthesis services for (E)-3-Chloro-3-(4-fluorophenyl)acrylonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.