3-Chlorophenyl isothiocyanate
TL;DR: 3-Chlorophenyl isothiocyanate (CAS 2392-68-9) 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.
1-chloro-3-isothiocyanatobenzene
Also Known As: 3-Chlorophenyl isothiocyanate, 1-Chloro-3-isothiocyanatobenzene, 3-Chlorophenylisothiocyanate, Benzene, 1-chloro-3-isothiocyanato-, m-chlorophenyl isothiocyanate
| Molecular Formula | C7H4ClNS |
|---|---|
| Molecular Weight | 168.98 g/mol |
| LogP | 4.1 |
| Topological Polar Surface Area | 44.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 168.9753 |
| Heavy Atoms | 10 |
| Complexity | 154.0 |
Chemical Identifiers
| CAS Number | 2392-68-9 |
|---|---|
| SMILES | C1=CC(=CC(=C1)Cl)N=C=S |
| InChIKey | WGXCKFMVBAOIFH-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 11 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-Chlorophenyl isothiocyanate (CAS 2392-68-9), with molecular formula C7H4ClNS and molecular weight 168.98 g/mol. IUPAC: 1-chloro-3-isothiocyanatobenzene.
Chemical Property Profile of 3-Chlorophenyl isothiocyanate
Property Insights of 3-Chlorophenyl isothiocyanate
The XLogP value of 4.1 indicates that 3-Chlorophenyl 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, 3-Chlorophenyl isothiocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Chlorophenyl 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 3-Chlorophenyl isothiocyanate?
The CAS number of 3-Chlorophenyl isothiocyanate is 2392-68-9.
What is the molecular formula of 3-Chlorophenyl isothiocyanate?
The molecular formula of 3-Chlorophenyl isothiocyanate is C7H4ClNS.
What is the molecular weight of 3-Chlorophenyl isothiocyanate?
The molecular weight of 3-Chlorophenyl isothiocyanate is 168.98 g/mol.
Where can I buy 3-Chlorophenyl isothiocyanate?
You can request a quote for 3-Chlorophenyl isothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Chlorophenyl isothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for 3-Chlorophenyl isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.