1-Naphthyl Isothiocyanate
TL;DR: 1-Naphthyl Isothiocyanate (CAS 551-06-4) is a chemical compound with molecular formula C11H7NS and molecular weight 185.02992 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
1-isothiocyanatonaphthalene
Also Known As: 1-Naphthyl isothiocyanate, Kesscocide, 1-Naphthylisothiocyanate, ANIT, 1-ISOTHIOCYANATONAPHTHALENE
Application Areas
Top 5 of 17 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C11H7NS |
| Molecular Weight | 185.02992 g/mol |
| XLogP | 4.3 |
| Topological Polar Surface Area (TPSA) | 44.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 185.02992 Da |
| Heavy Atoms | 13 |
| Complexity | 220.0 |
| Melting Point | 136 °F (NTP, 1992) |
| Density | 1.81 (NTP, 1992) - Denser than water; will sink |
| Vapor Pressure | 0.000132 [mmHg] |
| Solubility | less than 1 mg/mL at 68 °F (NTP, 1992) |
| SMILES | C1=CC=C2C(=C1)C=CC=C2N=C=S |
| InChIKey | JBDOSUUXMYMWQH-UHFFFAOYSA-N |
Product Description
Applications: 1-Naphthyl 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 1-Naphthyl Isothiocyanate (CAS 551-06-4) with custom synthesis available from milligram to multi-kilogram scale, supported by COA, MSDS, and HPLC/NMR/MS documentation.
1-Naphthyl Isothiocyanate is a pharmaceutical intermediate identified by CAS number 551-06-4 and the molecular formula C11H7NS and a molecular weight of 185.03 g/mol. Physically, the compound has a density of 1.81 (NTP, 1992) - Denser than water; will sink g/cm³, a solubility: less than 1 mg/mL at 68 °F (NTP, 1992). It is also known as 1-Naphthyl isothiocyanate and Kesscocide.
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 1-Naphthyl Isothiocyanate
Property Insights of 1-Naphthyl Isothiocyanate
The XLogP value of 4.3 indicates that 1-Naphthyl 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, 1-Naphthyl Isothiocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1-Naphthyl 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 1-Naphthyl Isothiocyanate?
The CAS number of 1-Naphthyl Isothiocyanate is 551-06-4.
What is the molecular formula of 1-Naphthyl Isothiocyanate?
The molecular formula of 1-Naphthyl Isothiocyanate is C11H7NS.
What is the molecular weight of 1-Naphthyl Isothiocyanate?
The molecular weight of 1-Naphthyl Isothiocyanate is 185.02992 g/mol.
What are the applications of 1-Naphthyl Isothiocyanate?
1-Naphthyl 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 1-Naphthyl Isothiocyanate...
Where can I buy 1-Naphthyl Isothiocyanate?
You can request a quote for 1-Naphthyl Isothiocyanate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 1-Naphthyl Isothiocyanate?
Yes, CoreyChem provides custom synthesis services for 1-Naphthyl Isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.