異硫氰酸苯乙酯
TL;DR: 異硫氰酸苯乙酯 (CAS 2257-09-2) is a chemical compound with molecular formula C9H9NS and molecular weight 163.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
異硫氰酸苯乙酯
2-isothiocyanatoethylbenzene
Also Known As: Phenethyl isothiocyanate, 2-Phenylethyl isothiocyanate, Phenylethyl isothiocyanate, (2-Isothiocyanatoethyl)benzene, 2-isothiocyanatoethylbenzene
| Molecular Formula | C9H9NS |
|---|---|
| Molecular Weight | 163.05 g/mol |
| LogP | 3.5 |
| Topological Polar Surface Area | 44.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 3 |
| Exact Mass | 163.04558 |
| Heavy Atoms | 11 |
| Complexity | 144.0 |
| Boiling Point | 139.00 to 140.00 °C. @ 11.00 mm Hg |
| Density | 1.087-1.097 |
| Solubility | 110 mg/L @ 20 °C (exp) |
| Vapor Pressure | 0.01 [mmHg] |
| Refractive Index | 1.586-1.590 |
Chemical Identifiers
| CAS Number | 2257-09-2 |
|---|---|
| SMILES | C1=CC=C(C=C1)CCN=C=S |
| InChIKey | IZJDOKYDEWTZSO-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 15 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
異硫氰酸苯乙酯 (CAS 2257-09-2), with molecular formula C9H9NS and molecular weight 163.05 g/mol. IUPAC: 2-isothiocyanatoethylbenzene.
Chemical Property Profile of 異硫氰酸苯乙酯
Property Insights of 異硫氰酸苯乙酯
The XLogP value of 3.5 indicates that 異硫氰酸苯乙酯 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 44.5 Ų, 異硫氰酸苯乙酯 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 異硫氰酸苯乙酯 has 0 hydrogen bond donor(s) and 2 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 異硫氰酸苯乙酯?
The CAS number of 異硫氰酸苯乙酯 is 2257-09-2.
What is the molecular formula of 異硫氰酸苯乙酯?
The molecular formula of 異硫氰酸苯乙酯 is C9H9NS.
What is the molecular weight of 異硫氰酸苯乙酯?
The molecular weight of 異硫氰酸苯乙酯 is 163.05 g/mol.
Where can I buy 異硫氰酸苯乙酯?
You can request a quote for 異硫氰酸苯乙酯 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 異硫氰酸苯乙酯?
Yes, KEHONG BIO provides custom synthesis services for 異硫氰酸苯乙酯 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.