1-Chloro-2-isothiocyanato-4-methoxybenzene
TL;DR: 1-Chloro-2-isothiocyanato-4-methoxybenzene (CAS 82401-36-3) is a chemical compound with molecular formula C8H6ClNOS and molecular weight 198.99 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-chloro-2-isothiocyanato-4-methoxybenzene
Also Known As: 1-chloro-2-isothiocyanato-4-methoxybenzene, 2-Chloro-5-methoxyphenyl Isothiocyanate, 2-Chloro-5-methoxyphenylisothiocyanate, 1-chloro-2-isothiocyanato-4-methoxy-benzene
| Molecular Formula | C8H6ClNOS |
|---|---|
| Molecular Weight | 198.99 g/mol |
| LogP | 3.0829 |
| Topological Polar Surface Area | 21.59 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 198.98586 |
| Heavy Atoms | 12 |
| Complexity | 333.82977 |
Chemical Identifiers
| CAS Number | 82401-36-3 |
|---|---|
| SMILES | COC1=CC(=C(C=C1)Cl)N=C=S |
Product Overview
1-Chloro-2-isothiocyanato-4-methoxybenzene (CAS 82401-36-3), with molecular formula C8H6ClNOS and molecular weight 198.99 g/mol. IUPAC: 1-chloro-2-isothiocyanato-4-methoxybenzene.
Chemical Property Profile of 1-Chloro-2-isothiocyanato-4-methoxybenzene
Property Insights of 1-Chloro-2-isothiocyanato-4-methoxybenzene
The XLogP value of 3.0829 indicates that 1-Chloro-2-isothiocyanato-4-methoxybenzene is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 21.59 Ų, 1-Chloro-2-isothiocyanato-4-methoxybenzene exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1-Chloro-2-isothiocyanato-4-methoxybenzene has 0 hydrogen bond donor(s) and 3 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 1-Chloro-2-isothiocyanato-4-methoxybenzene?
The CAS number of 1-Chloro-2-isothiocyanato-4-methoxybenzene is 82401-36-3.
What is the molecular formula of 1-Chloro-2-isothiocyanato-4-methoxybenzene?
The molecular formula of 1-Chloro-2-isothiocyanato-4-methoxybenzene is C8H6ClNOS.
What is the molecular weight of 1-Chloro-2-isothiocyanato-4-methoxybenzene?
The molecular weight of 1-Chloro-2-isothiocyanato-4-methoxybenzene is 198.99 g/mol.
Where can I buy 1-Chloro-2-isothiocyanato-4-methoxybenzene?
You can request a quote for 1-Chloro-2-isothiocyanato-4-methoxybenzene directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-Chloro-2-isothiocyanato-4-methoxybenzene?
Yes, KEHONG BIO provides custom synthesis services for 1-Chloro-2-isothiocyanato-4-methoxybenzene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.