2-(4-Chlorophenethyl) isothicyanate
TL;DR: 2-(4-Chlorophenethyl) isothicyanate (CAS 17608-10-5) is a chemical compound with molecular formula C9H8ClNS and molecular weight 197.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-chloro-4-(2-isothiocyanatoethyl)benzene
Also Known As: 2-(4-Chlorophenyl)ethyl isothiocyanate, Trifluorosilane, 1-Chloro-4-(2-isothiocyanatoethyl)benzene, 2-(4-Chlorophenethyl)isothiocyanate, 2-(4-Chlorophenethyl) isothicyanate
| Molecular Formula | C9H8ClNS |
|---|---|
| Molecular Weight | 197.01 g/mol |
| LogP | 4.1 |
| Topological Polar Surface Area | 44.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 3 |
| Exact Mass | 197.00659 |
| Heavy Atoms | 12 |
| Complexity | 169.0 |
Chemical Identifiers
| CAS Number | 17608-10-5 |
|---|---|
| SMILES | C1=CC(=CC=C1CCN=C=S)Cl |
| InChIKey | MRJJYUJULSZFDV-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2-(4-Chlorophenethyl) isothicyanate (CAS 17608-10-5), with molecular formula C9H8ClNS and molecular weight 197.01 g/mol. IUPAC: 1-chloro-4-(2-isothiocyanatoethyl)benzene.
Chemical Property Profile of 2-(4-Chlorophenethyl) isothicyanate
Property Insights of 2-(4-Chlorophenethyl) isothicyanate
The XLogP value of 4.1 indicates that 2-(4-Chlorophenethyl) isothicyanate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 44.5 Ų, 2-(4-Chlorophenethyl) isothicyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-(4-Chlorophenethyl) isothicyanate 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 2-(4-Chlorophenethyl) isothicyanate?
The CAS number of 2-(4-Chlorophenethyl) isothicyanate is 17608-10-5.
What is the molecular formula of 2-(4-Chlorophenethyl) isothicyanate?
The molecular formula of 2-(4-Chlorophenethyl) isothicyanate is C9H8ClNS.
What is the molecular weight of 2-(4-Chlorophenethyl) isothicyanate?
The molecular weight of 2-(4-Chlorophenethyl) isothicyanate is 197.01 g/mol.
Where can I buy 2-(4-Chlorophenethyl) isothicyanate?
You can request a quote for 2-(4-Chlorophenethyl) isothicyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-(4-Chlorophenethyl) isothicyanate?
Yes, KEHONG BIO provides custom synthesis services for 2-(4-Chlorophenethyl) isothicyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.