5-Chloro-2,4-dimethoxyphenyl isothiocyanate
TL;DR: 5-Chloro-2,4-dimethoxyphenyl isothiocyanate (CAS 40046-27-3) is a chemical compound with molecular formula C9H8ClNO2S and molecular weight 229.00 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-chloro-5-isothiocyanato-2,4-dimethoxybenzene
Also Known As: 5-Chloro-2,4-dimethoxyphenyl isothiocyanate, 1-Chloro-5-isothiocyanato-2,4-dimethoxybenzene, ENCIPRAZINE, 5-Chloro-2,4-dimethoxyphenylisothiocyanate, 1-chloro-5-isothiocyanato-2,4-dimethoxy-benzene
| Molecular Formula | C9H8ClNO2S |
|---|---|
| Molecular Weight | 229.00 g/mol |
| LogP | 3.9 |
| Topological Polar Surface Area | 62.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 228.99643 |
| Heavy Atoms | 14 |
| Complexity | 233.0 |
Chemical Identifiers
| CAS Number | 40046-27-3 |
|---|---|
| SMILES | COC1=CC(=C(C=C1N=C=S)Cl)OC |
| InChIKey | BXJOFCAXBGIDIR-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
5-Chloro-2,4-dimethoxyphenyl isothiocyanate (CAS 40046-27-3), with molecular formula C9H8ClNO2S and molecular weight 229.00 g/mol. IUPAC: 1-chloro-5-isothiocyanato-2,4-dimethoxybenzene.
Chemical Property Profile of 5-Chloro-2,4-dimethoxyphenyl isothiocyanate
Property Insights of 5-Chloro-2,4-dimethoxyphenyl isothiocyanate
The XLogP value of 3.9 indicates that 5-Chloro-2,4-dimethoxyphenyl isothiocyanate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 62.9 Ų falls within the moderate polarity range, balancing permeability and solubility for 5-Chloro-2,4-dimethoxyphenyl isothiocyanate. Following Lipinski's Rule of Five, 5-Chloro-2,4-dimethoxyphenyl isothiocyanate has 0 hydrogen bond donor(s) and 4 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-2,4-dimethoxyphenyl isothiocyanate?
The CAS number of 5-Chloro-2,4-dimethoxyphenyl isothiocyanate is 40046-27-3.
What is the molecular formula of 5-Chloro-2,4-dimethoxyphenyl isothiocyanate?
The molecular formula of 5-Chloro-2,4-dimethoxyphenyl isothiocyanate is C9H8ClNO2S.
What is the molecular weight of 5-Chloro-2,4-dimethoxyphenyl isothiocyanate?
The molecular weight of 5-Chloro-2,4-dimethoxyphenyl isothiocyanate is 229.00 g/mol.
Where can I buy 5-Chloro-2,4-dimethoxyphenyl isothiocyanate?
You can request a quote for 5-Chloro-2,4-dimethoxyphenyl 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-2,4-dimethoxyphenyl isothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for 5-Chloro-2,4-dimethoxyphenyl isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.