3-(4-Chlorophenyl)prop-2-enenitrile
TL;DR: 3-(4-Chlorophenyl)prop-2-enenitrile (CAS 28446-72-2) is a chemical compound with molecular formula C9H6ClN and molecular weight 163.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(4-chlorophenyl)prop-2-enenitrile
Also Known As: 4-Chlorocinnamonitrile, p-Chlorocinnamonitrile, 3-(4-chlorophenyl)prop-2-enenitrile, 3-(4-Chlorophenyl)acrylonitrile, 3-(4-chlorophenyl)-2-propenenitrile
| Molecular Formula | C9H6ClN |
|---|---|
| Molecular Weight | 163.02 g/mol |
| LogP | 2.3 |
| Topological Polar Surface Area | 23.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 1 |
| Exact Mass | 163.01888 |
| Heavy Atoms | 11 |
| Complexity | 181.0 |
Chemical Identifiers
| CAS Number | 28446-72-2 |
|---|---|
| SMILES | C1=CC(=CC=C1C=CC#N)Cl |
| InChIKey | PPCNBCKABHGVMX-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 5 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-(4-Chlorophenyl)prop-2-enenitrile (CAS 28446-72-2), with molecular formula C9H6ClN and molecular weight 163.02 g/mol. IUPAC: 3-(4-chlorophenyl)prop-2-enenitrile.
Chemical Property Profile of 3-(4-Chlorophenyl)prop-2-enenitrile
Property Insights of 3-(4-Chlorophenyl)prop-2-enenitrile
The XLogP value of 2.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-(4-Chlorophenyl)prop-2-enenitrile. With a topological polar surface area (TPSA) of 23.8 Ų, 3-(4-Chlorophenyl)prop-2-enenitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-(4-Chlorophenyl)prop-2-enenitrile 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 3-(4-Chlorophenyl)prop-2-enenitrile?
The CAS number of 3-(4-Chlorophenyl)prop-2-enenitrile is 28446-72-2.
What is the molecular formula of 3-(4-Chlorophenyl)prop-2-enenitrile?
The molecular formula of 3-(4-Chlorophenyl)prop-2-enenitrile is C9H6ClN.
What is the molecular weight of 3-(4-Chlorophenyl)prop-2-enenitrile?
The molecular weight of 3-(4-Chlorophenyl)prop-2-enenitrile is 163.02 g/mol.
Where can I buy 3-(4-Chlorophenyl)prop-2-enenitrile?
You can request a quote for 3-(4-Chlorophenyl)prop-2-enenitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(4-Chlorophenyl)prop-2-enenitrile?
Yes, KEHONG BIO provides custom synthesis services for 3-(4-Chlorophenyl)prop-2-enenitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.