p-Ethoxyphenyl isothiocyanate
TL;DR: p-Ethoxyphenyl isothiocyanate (CAS 3460-49-9) 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-ethoxy-4-isothiocyanatobenzene
Also Known As: 4-Ethoxyphenyl isothiocyanate, 1-Ethoxy-4-isothiocyanatobenzene, 4-isothiocyanatophenetol, 4-ETHOXYPHENylisoTHIOCYANATE, p-Ethoxyphenyl isothiocyanate
| Molecular Formula | C9H9NOS |
|---|---|
| Molecular Weight | 179.04 g/mol |
| LogP | 3.9 |
| 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 | 3460-49-9 |
|---|---|
| SMILES | CCOC1=CC=C(C=C1)N=C=S |
| InChIKey | REEKOMRZYJXXNR-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 5 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
p-Ethoxyphenyl isothiocyanate (CAS 3460-49-9), with molecular formula C9H9NOS and molecular weight 179.04 g/mol. IUPAC: 1-ethoxy-4-isothiocyanatobenzene.
Chemical Property Profile of p-Ethoxyphenyl isothiocyanate
Property Insights of p-Ethoxyphenyl isothiocyanate
The XLogP value of 3.9 indicates that p-Ethoxyphenyl 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, p-Ethoxyphenyl isothiocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, p-Ethoxyphenyl 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 p-Ethoxyphenyl isothiocyanate?
The CAS number of p-Ethoxyphenyl isothiocyanate is 3460-49-9.
What is the molecular formula of p-Ethoxyphenyl isothiocyanate?
The molecular formula of p-Ethoxyphenyl isothiocyanate is C9H9NOS.
What is the molecular weight of p-Ethoxyphenyl isothiocyanate?
The molecular weight of p-Ethoxyphenyl isothiocyanate is 179.04 g/mol.
Where can I buy p-Ethoxyphenyl isothiocyanate?
You can request a quote for p-Ethoxyphenyl isothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for p-Ethoxyphenyl isothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for p-Ethoxyphenyl isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.