3-Chloro-6-isothiocyanatotoluene
TL;DR: 3-Chloro-6-isothiocyanatotoluene (CAS 23165-53-9) 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.
4-chloro-1-isothiocyanato-2-methylbenzene
Also Known As: 4-Chloro-2-methylphenyl isothiocyanate, 4-Chloro-1-isothiocyanato-2-methylbenzene, 3-Chloro-6-isothiocyanatotoluene, Benzene, 4-chloro-1-isothiocyanato-2-methyl-, 4-Chloro-2-methyl isothiocyanate
| Molecular Formula | C8H6ClNS |
|---|---|
| Molecular Weight | 182.99 g/mol |
| LogP | 4.6 |
| Topological Polar Surface Area | 44.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 182.99095 |
| Heavy Atoms | 11 |
| Complexity | 177.0 |
Chemical Identifiers
| CAS Number | 23165-53-9 |
|---|---|
| SMILES | CC1=C(C=CC(=C1)Cl)N=C=S |
| InChIKey | XTYLRVPBHHRTMS-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 5 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-Chloro-6-isothiocyanatotoluene (CAS 23165-53-9), with molecular formula C8H6ClNS and molecular weight 182.99 g/mol. IUPAC: 4-chloro-1-isothiocyanato-2-methylbenzene.
Chemical Property Profile of 3-Chloro-6-isothiocyanatotoluene
Property Insights of 3-Chloro-6-isothiocyanatotoluene
The XLogP value of 4.6 indicates that 3-Chloro-6-isothiocyanatotoluene 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-Chloro-6-isothiocyanatotoluene exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Chloro-6-isothiocyanatotoluene 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-Chloro-6-isothiocyanatotoluene?
The CAS number of 3-Chloro-6-isothiocyanatotoluene is 23165-53-9.
What is the molecular formula of 3-Chloro-6-isothiocyanatotoluene?
The molecular formula of 3-Chloro-6-isothiocyanatotoluene is C8H6ClNS.
What is the molecular weight of 3-Chloro-6-isothiocyanatotoluene?
The molecular weight of 3-Chloro-6-isothiocyanatotoluene is 182.99 g/mol.
Where can I buy 3-Chloro-6-isothiocyanatotoluene?
You can request a quote for 3-Chloro-6-isothiocyanatotoluene directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Chloro-6-isothiocyanatotoluene?
Yes, KEHONG BIO provides custom synthesis services for 3-Chloro-6-isothiocyanatotoluene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.