4-(4-Chlorophenyl)-4-oxobutanenitrile
TL;DR: 4-(4-Chlorophenyl)-4-oxobutanenitrile (CAS 40394-87-4) is a chemical compound with molecular formula C10H8ClNO and molecular weight 193.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-(4-chlorophenyl)-4-oxobutanenitrile
Also Known As: 4-(4-Chlorophenyl)-4-oxobutanenitrile, 4-(4-Chlorophenyl)-4-oxobutyronitrile, 6-bromo-2-chloro-3-ethyl-quinoline, 4-Oxo-4-(4-chlorophenyl)butanenitrile, 4-(4-chlorophenyl)-4-oxo-butanenitrile
| Molecular Formula | C10H8ClNO |
|---|---|
| Molecular Weight | 193.03 g/mol |
| LogP | 1.9 |
| Topological Polar Surface Area | 40.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 3 |
| Exact Mass | 193.02943 |
| Heavy Atoms | 13 |
| Complexity | 222.0 |
Chemical Identifiers
| CAS Number | 40394-87-4 |
|---|---|
| SMILES | C1=CC(=CC=C1C(=O)CCC#N)Cl |
| InChIKey | UJXMMEVNYHPAPU-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-(4-Chlorophenyl)-4-oxobutanenitrile (CAS 40394-87-4), with molecular formula C10H8ClNO and molecular weight 193.03 g/mol. IUPAC: 4-(4-chlorophenyl)-4-oxobutanenitrile.
Chemical Property Profile of 4-(4-Chlorophenyl)-4-oxobutanenitrile
Property Insights of 4-(4-Chlorophenyl)-4-oxobutanenitrile
The XLogP value of 1.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-(4-Chlorophenyl)-4-oxobutanenitrile. With a topological polar surface area (TPSA) of 40.9 Ų, 4-(4-Chlorophenyl)-4-oxobutanenitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-(4-Chlorophenyl)-4-oxobutanenitrile 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 4-(4-Chlorophenyl)-4-oxobutanenitrile?
The CAS number of 4-(4-Chlorophenyl)-4-oxobutanenitrile is 40394-87-4.
What is the molecular formula of 4-(4-Chlorophenyl)-4-oxobutanenitrile?
The molecular formula of 4-(4-Chlorophenyl)-4-oxobutanenitrile is C10H8ClNO.
What is the molecular weight of 4-(4-Chlorophenyl)-4-oxobutanenitrile?
The molecular weight of 4-(4-Chlorophenyl)-4-oxobutanenitrile is 193.03 g/mol.
Where can I buy 4-(4-Chlorophenyl)-4-oxobutanenitrile?
You can request a quote for 4-(4-Chlorophenyl)-4-oxobutanenitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-(4-Chlorophenyl)-4-oxobutanenitrile?
Yes, KEHONG BIO provides custom synthesis services for 4-(4-Chlorophenyl)-4-oxobutanenitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.