3-(3,4-Dichlorophenyl)-3-oxopropanenitrile
TL;DR: 3-(3,4-Dichlorophenyl)-3-oxopropanenitrile (CAS 4640-68-0) is a chemical compound with molecular formula C9H5Cl2NO and molecular weight 212.97 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(3,4-dichlorophenyl)-3-oxopropanenitrile
Also Known As: 3,4-Dichlorobenzoylacetonitrile, 3-(3,4-dichlorophenyl)-3-oxopropanenitrile, 3-chlorobenzoic acid, dichlorophenyloxopropanenitrile, 3',4'-Dichlorobenzoylacetonitrile
| Molecular Formula | C9H5Cl2NO |
|---|---|
| Molecular Weight | 212.97 g/mol |
| LogP | 3.08978 |
| Topological Polar Surface Area | 40.86 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 212.97482 |
| Heavy Atoms | 13 |
| Complexity | 381.69135 |
Chemical Identifiers
| CAS Number | 4640-68-0 |
|---|---|
| SMILES | C1=CC(=C(C=C1C(=O)CC#N)Cl)Cl |
Product Overview
3-(3,4-Dichlorophenyl)-3-oxopropanenitrile (CAS 4640-68-0), with molecular formula C9H5Cl2NO and molecular weight 212.97 g/mol. IUPAC: 3-(3,4-dichlorophenyl)-3-oxopropanenitrile.
Chemical Property Profile of 3-(3,4-Dichlorophenyl)-3-oxopropanenitrile
Property Insights of 3-(3,4-Dichlorophenyl)-3-oxopropanenitrile
The XLogP value of 3.08978 indicates that 3-(3,4-Dichlorophenyl)-3-oxopropanenitrile is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 40.86 Ų, 3-(3,4-Dichlorophenyl)-3-oxopropanenitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-(3,4-Dichlorophenyl)-3-oxopropanenitrile 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-(3,4-Dichlorophenyl)-3-oxopropanenitrile?
The CAS number of 3-(3,4-Dichlorophenyl)-3-oxopropanenitrile is 4640-68-0.
What is the molecular formula of 3-(3,4-Dichlorophenyl)-3-oxopropanenitrile?
The molecular formula of 3-(3,4-Dichlorophenyl)-3-oxopropanenitrile is C9H5Cl2NO.
What is the molecular weight of 3-(3,4-Dichlorophenyl)-3-oxopropanenitrile?
The molecular weight of 3-(3,4-Dichlorophenyl)-3-oxopropanenitrile is 212.97 g/mol.
Where can I buy 3-(3,4-Dichlorophenyl)-3-oxopropanenitrile?
You can request a quote for 3-(3,4-Dichlorophenyl)-3-oxopropanenitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(3,4-Dichlorophenyl)-3-oxopropanenitrile?
Yes, KEHONG BIO provides custom synthesis services for 3-(3,4-Dichlorophenyl)-3-oxopropanenitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.