Benzene, 1-chloro-3-(isothiocyanatomethyl)-
TL;DR: Benzene, 1-chloro-3-(isothiocyanatomethyl)- (CAS 3694-58-4) 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-3-(isothiocyanatomethyl)benzene
Also Known As: 3-Chlorobenzyl isothiocyanate, 1-Chloro-3-(isothiocyanatomethyl)benzene, m-Chlorobenzyl isothiocyanate, 3-Chlorobenzylisothiocyanate, 3,5-dimethylbenzohydrazide
| Molecular Formula | C8H6ClNS |
|---|---|
| Molecular Weight | 182.99 g/mol |
| LogP | 4.2 |
| 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 | 165.0 |
Chemical Identifiers
| CAS Number | 3694-58-4 |
|---|---|
| SMILES | C1=CC(=CC(=C1)Cl)CN=C=S |
| InChIKey | GGNLZOLEJMSOKU-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 7 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Benzene, 1-chloro-3-(isothiocyanatomethyl)- (CAS 3694-58-4), with molecular formula C8H6ClNS and molecular weight 182.99 g/mol. IUPAC: 1-chloro-3-(isothiocyanatomethyl)benzene.
Chemical Property Profile of Benzene, 1-chloro-3-(isothiocyanatomethyl)-
Property Insights of Benzene, 1-chloro-3-(isothiocyanatomethyl)-
The XLogP value of 4.2 indicates that Benzene, 1-chloro-3-(isothiocyanatomethyl)- is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 44.5 Ų, Benzene, 1-chloro-3-(isothiocyanatomethyl)- exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Benzene, 1-chloro-3-(isothiocyanatomethyl)- 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 Benzene, 1-chloro-3-(isothiocyanatomethyl)-?
The CAS number of Benzene, 1-chloro-3-(isothiocyanatomethyl)- is 3694-58-4.
What is the molecular formula of Benzene, 1-chloro-3-(isothiocyanatomethyl)-?
The molecular formula of Benzene, 1-chloro-3-(isothiocyanatomethyl)- is C8H6ClNS.
What is the molecular weight of Benzene, 1-chloro-3-(isothiocyanatomethyl)-?
The molecular weight of Benzene, 1-chloro-3-(isothiocyanatomethyl)- is 182.99 g/mol.
Where can I buy Benzene, 1-chloro-3-(isothiocyanatomethyl)-?
You can request a quote for Benzene, 1-chloro-3-(isothiocyanatomethyl)- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzene, 1-chloro-3-(isothiocyanatomethyl)-?
Yes, KEHONG BIO provides custom synthesis services for Benzene, 1-chloro-3-(isothiocyanatomethyl)- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.