4-chlorobenzyl Isothiocyanate
TL;DR: 4-chlorobenzyl Isothiocyanate (CAS 3694-45-9) 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.
1-chloro-4-(isothiocyanatomethyl)benzene
Also Known As: 4-Chlorobenzyl isothiocyanate, 1-Chloro-4-(isothiocyanatomethyl)benzene, p-Chlorobenzyl isothiocyanate, 4-Chlorobenzylisothiocyanate, Benzene, 1-chloro-4-(isothiocyanatomethyl)-
| Molecular Formula | C8H6ClNS |
|---|---|
| Molecular Weight | 182.99 g/mol |
| LogP | 3.8 |
| Topological Polar Surface Area | 44.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 182.99095 |
| Heavy Atoms | 11 |
| Complexity | 157.0 |
Chemical Identifiers
| CAS Number | 3694-45-9 |
|---|---|
| SMILES | C1=CC(=CC=C1CN=C=S)Cl |
| InChIKey | DEHXIHUIYSXZNH-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 8 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-chlorobenzyl Isothiocyanate (CAS 3694-45-9), with molecular formula C8H6ClNS and molecular weight 182.99 g/mol. IUPAC: 1-chloro-4-(isothiocyanatomethyl)benzene.
Chemical Property Profile of 4-chlorobenzyl Isothiocyanate
Property Insights of 4-chlorobenzyl Isothiocyanate
The XLogP value of 3.8 indicates that 4-chlorobenzyl Isothiocyanate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 44.5 Ų, 4-chlorobenzyl Isothiocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-chlorobenzyl Isothiocyanate 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-chlorobenzyl Isothiocyanate?
The CAS number of 4-chlorobenzyl Isothiocyanate is 3694-45-9.
What is the molecular formula of 4-chlorobenzyl Isothiocyanate?
The molecular formula of 4-chlorobenzyl Isothiocyanate is C8H6ClNS.
What is the molecular weight of 4-chlorobenzyl Isothiocyanate?
The molecular weight of 4-chlorobenzyl Isothiocyanate is 182.99 g/mol.
Where can I buy 4-chlorobenzyl Isothiocyanate?
You can request a quote for 4-chlorobenzyl Isothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-chlorobenzyl Isothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for 4-chlorobenzyl Isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.