(4-Chlorophenyl)methyl thiocyanate
TL;DR: (4-Chlorophenyl)methyl thiocyanate (CAS 2082-64-6) is a chemical compound with molecular formula C8H6ClNS and molecular weight 182.99 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(4-chlorophenyl)methyl thiocyanate
Also Known As: 4-Chlorobenzyl thiocyanate, (4-chlorophenyl)methyl thiocyanate, Thiocyanic acid, 4-chlorobenzyl ester, 4-Chlorobenzylthiocyanate, 4-Chlorbenzylthiocyanat
| Molecular Formula | C8H6ClNS |
|---|---|
| Molecular Weight | 182.99 g/mol |
| LogP | 2.6 |
| Topological Polar Surface Area | 49.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 182.99095 |
| Heavy Atoms | 11 |
| Complexity | 155.0 |
Chemical Identifiers
| CAS Number | 2082-64-6 |
|---|---|
| SMILES | C1=CC(=CC=C1CSC#N)Cl |
| InChIKey | LCVXZQSGKZLSOR-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
(4-Chlorophenyl)methyl thiocyanate (CAS 2082-64-6), with molecular formula C8H6ClNS and molecular weight 182.99 g/mol. IUPAC: (4-chlorophenyl)methyl thiocyanate.
Chemical Property Profile of (4-Chlorophenyl)methyl thiocyanate
Property Insights of (4-Chlorophenyl)methyl thiocyanate
The XLogP value of 2.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for (4-Chlorophenyl)methyl thiocyanate. With a topological polar surface area (TPSA) of 49.1 Ų, (4-Chlorophenyl)methyl thiocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, (4-Chlorophenyl)methyl thiocyanate 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-Chlorophenyl)methyl thiocyanate?
The CAS number of (4-Chlorophenyl)methyl thiocyanate is 2082-64-6.
What is the molecular formula of (4-Chlorophenyl)methyl thiocyanate?
The molecular formula of (4-Chlorophenyl)methyl thiocyanate is C8H6ClNS.
What is the molecular weight of (4-Chlorophenyl)methyl thiocyanate?
The molecular weight of (4-Chlorophenyl)methyl thiocyanate is 182.99 g/mol.
Where can I buy (4-Chlorophenyl)methyl thiocyanate?
You can request a quote for (4-Chlorophenyl)methyl thiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (4-Chlorophenyl)methyl thiocyanate?
Yes, KEHONG BIO provides custom synthesis services for (4-Chlorophenyl)methyl thiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.