Thiocyanic acid, 3-chlorophenyl ester
TL;DR: Thiocyanic acid, 3-chlorophenyl ester (CAS 2402-00-8) is a chemical compound with molecular formula C7H4ClNS and molecular weight 168.98 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(3-chlorophenyl) thiocyanate
Also Known As: 3-Chlorophenylthiocyanate, m-Chlorophenyl thiocyanate, m-Chlorophenylthiocyanat, 3-Chlorophenyl thiocyanate, Thiocyanic acid, 3-chlorophenyl ester
| Molecular Formula | C7H4ClNS |
|---|---|
| Molecular Weight | 168.98 g/mol |
| LogP | 3.1 |
| Topological Polar Surface Area | 49.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 168.9753 |
| Heavy Atoms | 10 |
| Complexity | 151.0 |
Chemical Identifiers
| CAS Number | 2402-00-8 |
|---|---|
| SMILES | C1=CC(=CC(=C1)Cl)SC#N |
| InChIKey | RJIGKFDRWHAWBT-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Thiocyanic acid, 3-chlorophenyl ester (CAS 2402-00-8), with molecular formula C7H4ClNS and molecular weight 168.98 g/mol. IUPAC: (3-chlorophenyl) thiocyanate.
Chemical Property Profile of Thiocyanic acid, 3-chlorophenyl ester
Property Insights of Thiocyanic acid, 3-chlorophenyl ester
The XLogP value of 3.1 indicates that Thiocyanic acid, 3-chlorophenyl ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 49.1 Ų, Thiocyanic acid, 3-chlorophenyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Thiocyanic acid, 3-chlorophenyl ester 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 Thiocyanic acid, 3-chlorophenyl ester?
The CAS number of Thiocyanic acid, 3-chlorophenyl ester is 2402-00-8.
What is the molecular formula of Thiocyanic acid, 3-chlorophenyl ester?
The molecular formula of Thiocyanic acid, 3-chlorophenyl ester is C7H4ClNS.
What is the molecular weight of Thiocyanic acid, 3-chlorophenyl ester?
The molecular weight of Thiocyanic acid, 3-chlorophenyl ester is 168.98 g/mol.
Where can I buy Thiocyanic acid, 3-chlorophenyl ester?
You can request a quote for Thiocyanic acid, 3-chlorophenyl 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, 3-chlorophenyl ester?
Yes, KEHONG BIO provides custom synthesis services for Thiocyanic acid, 3-chlorophenyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.