2-Chloro-4-methylphenyl isothiocyanate
TL;DR: 2-Chloro-4-methylphenyl isothiocyanate (CAS 57879-00-2) 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.
2-chloro-1-isothiocyanato-4-methylbenzene
Also Known As: 2-Chloro-4-methylphenyl isothiocyanate, 2-Chloro-1-isothiocyanato-4-methylbenzene, 2-Chloro-4-methylphenylisothiocyanate, 3-Chloro-4-(isothiocyanato)toluene, 2-chloro-4-methyl-phenyl isothiocyanate
| 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 | 57879-00-2 |
|---|---|
| SMILES | CC1=CC(=C(C=C1)N=C=S)Cl |
| InChIKey | UIZZXGXTVVWRED-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2-Chloro-4-methylphenyl isothiocyanate (CAS 57879-00-2), with molecular formula C8H6ClNS and molecular weight 182.99 g/mol. IUPAC: 2-chloro-1-isothiocyanato-4-methylbenzene.
Chemical Property Profile of 2-Chloro-4-methylphenyl isothiocyanate
Property Insights of 2-Chloro-4-methylphenyl isothiocyanate
The XLogP value of 4.3 indicates that 2-Chloro-4-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, 2-Chloro-4-methylphenyl isothiocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-Chloro-4-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 2-Chloro-4-methylphenyl isothiocyanate?
The CAS number of 2-Chloro-4-methylphenyl isothiocyanate is 57879-00-2.
What is the molecular formula of 2-Chloro-4-methylphenyl isothiocyanate?
The molecular formula of 2-Chloro-4-methylphenyl isothiocyanate is C8H6ClNS.
What is the molecular weight of 2-Chloro-4-methylphenyl isothiocyanate?
The molecular weight of 2-Chloro-4-methylphenyl isothiocyanate is 182.99 g/mol.
Where can I buy 2-Chloro-4-methylphenyl isothiocyanate?
You can request a quote for 2-Chloro-4-methylphenyl isothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Chloro-4-methylphenyl isothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for 2-Chloro-4-methylphenyl isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.