Thiocyanic acid, 2-(3,4-dichlorophenyl)-2-oxoethyl ester
TL;DR: Thiocyanic acid, 2-(3,4-dichlorophenyl)-2-oxoethyl ester (CAS 56430-90-1) is a chemical compound with molecular formula C9H5Cl2NOS and molecular weight 244.95 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[2-(3,4-dichlorophenyl)-2-oxoethyl] thiocyanate
Also Known As: Maybridge1_001414, 3,4-Dichlorophenacylthiocyanate, 3,4-Dichlorophenacyl thiocyanate, [2-(3,4-dichlorophenyl)-2-oxoethyl] thiocyanate, Thiocyanic acid, 2-(3,4-dichlorophenyl)-2-oxoethyl ester
| Molecular Formula | C9H5Cl2NOS |
|---|---|
| Molecular Weight | 244.95 g/mol |
| LogP | 3.39038 |
| Topological Polar Surface Area | 40.86 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 244.94688 |
| Heavy Atoms | 14 |
| Complexity | 400.2887 |
Chemical Identifiers
| CAS Number | 56430-90-1 |
|---|---|
| SMILES | C1=CC(=C(C=C1C(=O)CSC#N)Cl)Cl |
Product Overview
Thiocyanic acid, 2-(3,4-dichlorophenyl)-2-oxoethyl ester (CAS 56430-90-1), with molecular formula C9H5Cl2NOS and molecular weight 244.95 g/mol. IUPAC: [2-(3,4-dichlorophenyl)-2-oxoethyl] thiocyanate.
Chemical Property Profile of Thiocyanic acid, 2-(3,4-dichlorophenyl)-2-oxoethyl ester
Property Insights of Thiocyanic acid, 2-(3,4-dichlorophenyl)-2-oxoethyl ester
The XLogP value of 3.39038 indicates that Thiocyanic acid, 2-(3,4-dichlorophenyl)-2-oxoethyl ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 40.86 Ų, Thiocyanic acid, 2-(3,4-dichlorophenyl)-2-oxoethyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Thiocyanic acid, 2-(3,4-dichlorophenyl)-2-oxoethyl ester has 0 hydrogen bond donor(s) and 3 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 Thiocyanic acid, 2-(3,4-dichlorophenyl)-2-oxoethyl ester?
The CAS number of Thiocyanic acid, 2-(3,4-dichlorophenyl)-2-oxoethyl ester is 56430-90-1.
What is the molecular formula of Thiocyanic acid, 2-(3,4-dichlorophenyl)-2-oxoethyl ester?
The molecular formula of Thiocyanic acid, 2-(3,4-dichlorophenyl)-2-oxoethyl ester is C9H5Cl2NOS.
What is the molecular weight of Thiocyanic acid, 2-(3,4-dichlorophenyl)-2-oxoethyl ester?
The molecular weight of Thiocyanic acid, 2-(3,4-dichlorophenyl)-2-oxoethyl ester is 244.95 g/mol.
Where can I buy Thiocyanic acid, 2-(3,4-dichlorophenyl)-2-oxoethyl ester?
You can request a quote for Thiocyanic acid, 2-(3,4-dichlorophenyl)-2-oxoethyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Thiocyanic acid, 2-(3,4-dichlorophenyl)-2-oxoethyl ester?
Yes, KEHONG BIO provides custom synthesis services for Thiocyanic acid, 2-(3,4-dichlorophenyl)-2-oxoethyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.