Benzyl Isothiocyanate
TL;DR: Benzyl Isothiocyanate (CAS 622-78-6) is a chemical compound with molecular formula C8H7NS and molecular weight 149.02992 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
isothiocyanatomethylbenzene
Also Known As: benzyl isothiocyanate, Benzylisothiocyanate, Benzyl mustard oil, Benzylsenfoel, Tromacaps
Application Areas
Top 5 of 18 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C8H7NS |
| Molecular Weight | 149.02992 g/mol |
| XLogP | 3.2 |
| Topological Polar Surface Area (TPSA) | 44.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 149.02992 Da |
| 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 |
| Refractive Index | 1.600-1.606 |
| Solubility | 0.109 mg/mL at 25 °C |
| SMILES | C1=CC=C(C=C1)CN=C=S |
| InChIKey | MDKCFLQDBWCQCV-UHFFFAOYSA-N |
Product Description
Applications: Benzyl Isothiocyanate is used in pharmaceutical synthesis routes and API production, as well as heterocycle construction in medicinal chemistry and agrochemical discovery. It commonly serves as a versatile building block for organic synthesis. CoreyChem supplies Benzyl Isothiocyanate (CAS 622-78-6) with custom synthesis available from milligram to multi-kilogram scale, supported by COA, MSDS, and HPLC/NMR/MS documentation.
A pharmaceutical intermediate supplied by CoreyChem, Benzyl Isothiocyanate (CAS 622-78-6) has the molecular formula C8H7NS and a molecular weight of 149.03 g/mol. Reported properties include a density of 1.121-1.127 g/cm³, a solubility: 0.109 mg/mL at 25 °C. It is also known as benzyl isothiocyanate and Benzylisothiocyanate.
Custom synthesis and full analytical documentation (COA/MSDS) are available from CoreyChem. Request a quotation with your required quantity and purity for current lead time and pricing.
Chemical Property Profile of Benzyl Isothiocyanate
Property Insights of Benzyl Isothiocyanate
The XLogP value of 3.2 indicates that Benzyl Isothiocyanate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 44.5 Ų, Benzyl Isothiocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Benzyl Isothiocyanate 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
What is the CAS number of Benzyl Isothiocyanate?
The CAS number of Benzyl Isothiocyanate is 622-78-6.
What is the molecular formula of Benzyl Isothiocyanate?
The molecular formula of Benzyl Isothiocyanate is C8H7NS.
What is the molecular weight of Benzyl Isothiocyanate?
The molecular weight of Benzyl Isothiocyanate is 149.02992 g/mol.
What are the applications of Benzyl Isothiocyanate?
Benzyl Isothiocyanate is used in pharmaceutical synthesis routes and API production, as well as heterocycle construction in medicinal chemistry and agrochemical discovery. It commonly serves as a versatile building block for organic synthesis. CoreyChem supplies Benzyl Isothiocyanate (CAS...
Where can I buy Benzyl Isothiocyanate?
You can request a quote for Benzyl Isothiocyanate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Benzyl Isothiocyanate?
Yes, CoreyChem provides custom synthesis services for Benzyl Isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.