Butyl isocyanate
TL;DR: Butyl isocyanate (CAS 111-36-4) is a chemical compound with molecular formula C5H9NO and molecular weight 99.06841 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
1-isocyanatobutane
Also Known As: Butyl isocyanate, 1-Isocyanatobutane, Butane, 1-isocyanato-, N-BUTYL ISOCYANATE, 1-Butyl isocyanate
Application Areas
Top 5 of 22 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C5H9NO |
| Molecular Weight | 99.06841 g/mol |
| XLogP | 2.3 |
| Topological Polar Surface Area (TPSA) | 29.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 3 |
| Exact Mass | 99.06841 Da |
| Heavy Atoms | 7 |
| Complexity | 74.0 |
| Melting Point | -75 °C |
| Boiling Point | 115 °C |
| Density | 0.880 g/cu cm at 20 °C |
| Flash Point | 66 °F (NFPA, 2010) |
| Vapor Pressure | 17.6 [mmHg] |
| Refractive Index | Index of refraction at 20 °C/D = 1.4060 |
| Solubility | SLIGHTLY SOL IN WATER |
| SMILES | CCCCN=C=O |
| InChIKey | HNHVTXYLRVGMHD-UHFFFAOYSA-N |
Product Description
Applications: Butyl isocyanate is used in heterocycle construction in medicinal chemistry and agrochemical discovery, as well as polymer chemistry and functional materials synthesis. It commonly serves as a versatile building block for organic synthesis. Available from CoreyChem as both catalog item and custom-synthesis project (mg to ton scale), with full analytical documentation (COA, MSDS, HPLC, NMR, MS).
Butyl isocyanate (CAS 111-36-4) is a heterocyclic building block with the molecular formula C5H9NO and a molecular weight of 99.07 g/mol. Key physical properties include a density of 0.880 g/cu cm at 20 °C g/cm³, a solubility: SLIGHTLY SOL IN WATER. Synonyms include Butyl isocyanate and 1-Isocyanatobutane.
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 Butyl isocyanate
Property Insights of Butyl isocyanate
The XLogP value of 2.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Butyl isocyanate. With a topological polar surface area (TPSA) of 29.4 Ų, Butyl isocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Butyl isocyanate 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 Butyl isocyanate?
The CAS number of Butyl isocyanate is 111-36-4.
What is the molecular formula of Butyl isocyanate?
The molecular formula of Butyl isocyanate is C5H9NO.
What is the molecular weight of Butyl isocyanate?
The molecular weight of Butyl isocyanate is 99.06841 g/mol.
What are the applications of Butyl isocyanate?
Butyl isocyanate is used in heterocycle construction in medicinal chemistry and agrochemical discovery, as well as polymer chemistry and functional materials synthesis. It commonly serves as a versatile building block for organic synthesis. Available from CoreyChem as both catalog item and...
Where can I buy Butyl isocyanate?
You can request a quote for Butyl isocyanate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Butyl isocyanate?
Yes, CoreyChem provides custom synthesis services for Butyl isocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.