4-Methoxyphenyl isothiocyanate
TL;DR: 4-Methoxyphenyl isothiocyanate (CAS 2284-20-0) is a chemical compound with molecular formula C8H7NOS and molecular weight 165.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-isothiocyanato-4-methoxybenzene
Also Known As: 4-Methoxyphenyl isothiocyanate, 1-Isothiocyanato-4-methoxybenzene, 4-Methoxyphenylisothiocyanate, p-Methoxyphenyl isothiocyanate, 4-Isothiocyanatoanisole
| Molecular Formula | C8H7NOS |
|---|---|
| Molecular Weight | 165.02 g/mol |
| LogP | 3.6 |
| Topological Polar Surface Area | 53.7 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 165.02484 |
| Heavy Atoms | 11 |
| Complexity | 157.0 |
Chemical Identifiers
| CAS Number | 2284-20-0 |
|---|---|
| SMILES | COC1=CC=C(C=C1)N=C=S |
| InChIKey | VRPQCVLBOZOYCG-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 16 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-Methoxyphenyl isothiocyanate (CAS 2284-20-0), with molecular formula C8H7NOS and molecular weight 165.02 g/mol. IUPAC: 1-isothiocyanato-4-methoxybenzene.
Chemical Property Profile of 4-Methoxyphenyl isothiocyanate
Property Insights of 4-Methoxyphenyl isothiocyanate
The XLogP value of 3.6 indicates that 4-Methoxyphenyl isothiocyanate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 53.7 Ų, 4-Methoxyphenyl isothiocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-Methoxyphenyl isothiocyanate 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 4-Methoxyphenyl isothiocyanate?
The CAS number of 4-Methoxyphenyl isothiocyanate is 2284-20-0.
What is the molecular formula of 4-Methoxyphenyl isothiocyanate?
The molecular formula of 4-Methoxyphenyl isothiocyanate is C8H7NOS.
What is the molecular weight of 4-Methoxyphenyl isothiocyanate?
The molecular weight of 4-Methoxyphenyl isothiocyanate is 165.02 g/mol.
Where can I buy 4-Methoxyphenyl isothiocyanate?
You can request a quote for 4-Methoxyphenyl isothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Methoxyphenyl isothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for 4-Methoxyphenyl isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.