1-Isothiocyanato-4-phenoxybenzene
TL;DR: 1-Isothiocyanato-4-phenoxybenzene (CAS 3529-87-1) is a chemical compound with molecular formula C13H9NOS and molecular weight 227.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-isothiocyanato-4-phenoxybenzene
Also Known As: 4-Phenoxyphenyl isothiocyanate, 1-Isothiocyanato-4-phenoxybenzene, 4-phenoxyphenylisothiocyanate, 4-(Phenoxy)phenyl isothiocyanate, 4-Isothiocyanato-diphenyl ether
| Molecular Formula | C13H9NOS |
|---|---|
| Molecular Weight | 227.04 g/mol |
| LogP | 4.8 |
| Topological Polar Surface Area | 53.7 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 227.04048 |
| Heavy Atoms | 16 |
| Complexity | 249.0 |
Chemical Identifiers
| CAS Number | 3529-87-1 |
|---|---|
| SMILES | C1=CC=C(C=C1)OC2=CC=C(C=C2)N=C=S |
| InChIKey | ZKITXAAKDFPASL-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 7 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1-Isothiocyanato-4-phenoxybenzene (CAS 3529-87-1), with molecular formula C13H9NOS and molecular weight 227.04 g/mol. IUPAC: 1-isothiocyanato-4-phenoxybenzene.
Chemical Property Profile of 1-Isothiocyanato-4-phenoxybenzene
Property Insights of 1-Isothiocyanato-4-phenoxybenzene
The XLogP value of 4.8 indicates that 1-Isothiocyanato-4-phenoxybenzene is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 53.7 Ų, 1-Isothiocyanato-4-phenoxybenzene exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1-Isothiocyanato-4-phenoxybenzene 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-Isothiocyanato-4-phenoxybenzene?
The CAS number of 1-Isothiocyanato-4-phenoxybenzene is 3529-87-1.
What is the molecular formula of 1-Isothiocyanato-4-phenoxybenzene?
The molecular formula of 1-Isothiocyanato-4-phenoxybenzene is C13H9NOS.
What is the molecular weight of 1-Isothiocyanato-4-phenoxybenzene?
The molecular weight of 1-Isothiocyanato-4-phenoxybenzene is 227.04 g/mol.
Where can I buy 1-Isothiocyanato-4-phenoxybenzene?
You can request a quote for 1-Isothiocyanato-4-phenoxybenzene directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-Isothiocyanato-4-phenoxybenzene?
Yes, KEHONG BIO provides custom synthesis services for 1-Isothiocyanato-4-phenoxybenzene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.