Allyl Isothiocyanate
TL;DR: Allyl Isothiocyanate (CAS 57-06-7) is a chemical compound with molecular formula C4H5NS and molecular weight 99.01427 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
3-isothiocyanatoprop-1-ene
Also Known As: ALLYL ISOTHIOCYANATE, Redskin, Allylsenfoel, Oil Of mustard, 3-isothiocyanatoprop-1-ene
Application Areas
Top 5 of 22 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C4H5NS |
| Molecular Weight | 99.01427 g/mol |
| XLogP | 2.4 |
| Topological Polar Surface Area (TPSA) | 44.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 99.01427 Da |
| Heavy Atoms | 6 |
| Complexity | 81.0 |
| Melting Point | -112 °F (NTP, 1992) |
| Boiling Point | 304 °F at 760 mmHg (NTP, 1992) |
| Density | 1.0126 at 68 °F (NTP, 1992) - Denser than water; will sink |
| Flash Point | 115 °F (NTP, 1992) |
| Vapor Pressure | 5 mmHg at 77.5 °F ; 10 mmHg at 100.9 °F (NTP, 1992) |
| Refractive Index | Index of refraction = 1.5306 at 20 °C/D |
| Solubility | less than 0.1 mg/mL at 66 °F (NTP, 1992) |
| SMILES | C=CCN=C=S |
| InChIKey | ZOJBYZNEUISWFT-UHFFFAOYSA-N |
Product Description
Applications: Allyl Isothiocyanate is used in imaging, photographic, and photosensitive formulations, as well as pharmaceutical synthesis routes and API production. It commonly serves as a versatile building block for organic synthesis. CoreyChem supplies Allyl Isothiocyanate (CAS 57-06-7) with custom synthesis available from milligram to multi-kilogram scale, supported by COA, MSDS, and HPLC/NMR/MS documentation.
Allyl Isothiocyanate (CAS 57-06-7) is a photographic chemical with the molecular formula C4H5NS and a molecular weight of 99.01 g/mol. Key physical properties include a density of 1.0126 at 68 °F (NTP, 1992) - Denser than water; will sink g/cm³, a solubility: less than 0.1 mg/mL at 66 °F (NTP, 1992). It is also known as ALLYL ISOTHIOCYANATE and Redskin.
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 Allyl Isothiocyanate
Property Insights of Allyl Isothiocyanate
The XLogP value of 2.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Allyl Isothiocyanate. With a topological polar surface area (TPSA) of 44.5 Ų, Allyl Isothiocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Allyl 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 Allyl Isothiocyanate?
The CAS number of Allyl Isothiocyanate is 57-06-7.
What is the molecular formula of Allyl Isothiocyanate?
The molecular formula of Allyl Isothiocyanate is C4H5NS.
What is the molecular weight of Allyl Isothiocyanate?
The molecular weight of Allyl Isothiocyanate is 99.01427 g/mol.
What are the applications of Allyl Isothiocyanate?
Allyl Isothiocyanate is used in imaging, photographic, and photosensitive formulations, as well as pharmaceutical synthesis routes and API production. It commonly serves as a versatile building block for organic synthesis. CoreyChem supplies Allyl Isothiocyanate (CAS 57-06-7) with custom...
Where can I buy Allyl Isothiocyanate?
You can request a quote for Allyl Isothiocyanate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Allyl Isothiocyanate?
Yes, CoreyChem provides custom synthesis services for Allyl Isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.