5-Chloro-2-methylphenyl isothiocyanate
TL;DR: 5-Chloro-2-methylphenyl isothiocyanate (CAS 19241-36-2) 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-2-isothiocyanato-1-methylbenzene
Also Known As: 5-Chloro-2-methylphenyl isothiocyanate, 4-chloro-2-isothiocyanato-1-methylbenzene, 5-Chloro-o-tolyl isothiocyanate, Benzene, 4-chloro-2-isothiocyanato-1-methyl-, ISOTHIOCYANIC ACID, 5-CHLORO-o-TOLYL ESTER
| Molecular Formula | C8H6ClNS |
|---|---|
| Molecular Weight | 182.99 g/mol |
| LogP | 4.3 |
| 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 | 19241-36-2 |
|---|---|
| SMILES | CC1=C(C=C(C=C1)Cl)N=C=S |
| InChIKey | VDBDGAPNWNWUSA-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 5 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
5-Chloro-2-methylphenyl isothiocyanate (CAS 19241-36-2), with molecular formula C8H6ClNS and molecular weight 182.99 g/mol. IUPAC: 4-chloro-2-isothiocyanato-1-methylbenzene.
Chemical Property Profile of 5-Chloro-2-methylphenyl isothiocyanate
Property Insights of 5-Chloro-2-methylphenyl isothiocyanate
The XLogP value of 4.3 indicates that 5-Chloro-2-methylphenyl 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, 5-Chloro-2-methylphenyl isothiocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 5-Chloro-2-methylphenyl 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 5-Chloro-2-methylphenyl isothiocyanate?
The CAS number of 5-Chloro-2-methylphenyl isothiocyanate is 19241-36-2.
What is the molecular formula of 5-Chloro-2-methylphenyl isothiocyanate?
The molecular formula of 5-Chloro-2-methylphenyl isothiocyanate is C8H6ClNS.
What is the molecular weight of 5-Chloro-2-methylphenyl isothiocyanate?
The molecular weight of 5-Chloro-2-methylphenyl isothiocyanate is 182.99 g/mol.
Where can I buy 5-Chloro-2-methylphenyl isothiocyanate?
You can request a quote for 5-Chloro-2-methylphenyl isothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 5-Chloro-2-methylphenyl isothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for 5-Chloro-2-methylphenyl isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.