4-Methoxybenzyl isothiocyanate
TL;DR: 4-Methoxybenzyl isothiocyanate (CAS 3694-57-3) is a chemical compound with molecular formula C9H9NOS and molecular weight 179.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-(isothiocyanatomethyl)-4-methoxybenzene
Also Known As: 4-Methoxybenzyl isothiocyanate, 4-methoxybenzylisothiocyanate, 1-(Isothiocyanatomethyl)-4-methoxybenzene, p-methoxybenzyl isothiocyanate, Phenethylidene-Malononitrile
| Molecular Formula | C9H9NOS |
|---|---|
| Molecular Weight | 179.04 g/mol |
| LogP | 3.3 |
| Topological Polar Surface Area | 53.7 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 179.04048 |
| Heavy Atoms | 12 |
| Complexity | 169.0 |
Chemical Identifiers
| CAS Number | 3694-57-3 |
|---|---|
| SMILES | COC1=CC=C(C=C1)CN=C=S |
| InChIKey | IMFQYAJJXFXVMM-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 9 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-Methoxybenzyl isothiocyanate (CAS 3694-57-3), with molecular formula C9H9NOS and molecular weight 179.04 g/mol. IUPAC: 1-(isothiocyanatomethyl)-4-methoxybenzene.
Chemical Property Profile of 4-Methoxybenzyl isothiocyanate
Property Insights of 4-Methoxybenzyl isothiocyanate
The XLogP value of 3.3 indicates that 4-Methoxybenzyl 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-Methoxybenzyl isothiocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-Methoxybenzyl 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-Methoxybenzyl isothiocyanate?
The CAS number of 4-Methoxybenzyl isothiocyanate is 3694-57-3.
What is the molecular formula of 4-Methoxybenzyl isothiocyanate?
The molecular formula of 4-Methoxybenzyl isothiocyanate is C9H9NOS.
What is the molecular weight of 4-Methoxybenzyl isothiocyanate?
The molecular weight of 4-Methoxybenzyl isothiocyanate is 179.04 g/mol.
Where can I buy 4-Methoxybenzyl isothiocyanate?
You can request a quote for 4-Methoxybenzyl isothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Methoxybenzyl isothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for 4-Methoxybenzyl isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.