异硫氰酸苄酯
TL;DR: 异硫氰酸苄酯 (CAS 622-78-6) is a chemical compound with molecular formula C8H7NS and molecular weight 149.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
异硫氰酸苄酯
isothiocyanatomethylbenzene
Also Known As: benzyl isothiocyanate, Benzylisothiocyanate, Benzyl mustard oil, Benzylsenfoel, Tromacaps
| Molecular Formula | C8H7NS |
|---|---|
| Molecular Weight | 149.03 g/mol |
| LogP | 3.2 |
| Topological Polar Surface Area | 44.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 149.02992 |
| Heavy Atoms | 10 |
| Complexity | 132.0 |
| Melting Point | 41 °C |
| Boiling Point | 242.00 to 243.00 °C. @ 760.00 mm Hg |
| Density | 1.121-1.127 |
| Solubility | 0.109 mg/mL at 25 °C |
| Refractive Index | 1.600-1.606 |
Chemical Identifiers
| CAS Number | 622-78-6 |
|---|---|
| SMILES | C1=CC=C(C=C1)CN=C=S |
| InChIKey | MDKCFLQDBWCQCV-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 18 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
异硫氰酸苄酯 (CAS 622-78-6), with molecular formula C8H7NS and molecular weight 149.03 g/mol. IUPAC: isothiocyanatomethylbenzene.
Chemical Property Profile of 异硫氰酸苄酯
Property Insights of 异硫氰酸苄酯
The XLogP value of 3.2 indicates that 异硫氰酸苄酯 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 44.5 Ų, 异硫氰酸苄酯 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 异硫氰酸苄酯 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 异硫氰酸苄酯?
The CAS number of 异硫氰酸苄酯 is 622-78-6.
What is the molecular formula of 异硫氰酸苄酯?
The molecular formula of 异硫氰酸苄酯 is C8H7NS.
What is the molecular weight of 异硫氰酸苄酯?
The molecular weight of 异硫氰酸苄酯 is 149.03 g/mol.
Where can I buy 异硫氰酸苄酯?
You can request a quote for 异硫氰酸苄酯 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 异硫氰酸苄酯?
Yes, KEHONG BIO provides custom synthesis services for 异硫氰酸苄酯 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.