异氰酸丁酯
TL;DR: 异氰酸丁酯 (CAS 111-36-4) is a chemical compound with molecular formula C5H9NO and molecular weight 99.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
异氰酸丁酯
1-isocyanatobutane
Also Known As: Butyl isocyanate, 1-Isocyanatobutane, Butane, 1-isocyanato-, N-BUTYL ISOCYANATE, 1-Butyl isocyanate
| Molecular Formula | C5H9NO |
|---|---|
| Molecular Weight | 99.07 g/mol |
| LogP | 2.3 |
| Topological Polar Surface Area | 29.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 3 |
| Exact Mass | 99.06841 |
| Heavy Atoms | 7 |
| Complexity | 74.0 |
| Melting Point | -75 °C |
| Boiling Point | 115 °C |
| Density | 0.880 g/cu cm at 20 °C |
| Solubility | SLIGHTLY SOL IN WATER |
| Flash Point | 18.9 °C (NFPA, 2010) |
| Vapor Pressure | 17.6 [mmHg] |
| Refractive Index | at 20 °C = 1.4060 |
Chemical Identifiers
| CAS Number | 111-36-4 |
|---|---|
| SMILES | CCCCN=C=O |
| InChIKey | HNHVTXYLRVGMHD-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 22 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
异氰酸丁酯 (CAS 111-36-4), with molecular formula C5H9NO and molecular weight 99.07 g/mol. IUPAC: 1-isocyanatobutane.
Chemical Property Profile of 异氰酸丁酯
Property Insights of 异氰酸丁酯
The XLogP value of 2.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 异氰酸丁酯. With a topological polar surface area (TPSA) of 29.4 Ų, 异氰酸丁酯 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 异氰酸丁酯 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 异氰酸丁酯?
The CAS number of 异氰酸丁酯 is 111-36-4.
What is the molecular formula of 异氰酸丁酯?
The molecular formula of 异氰酸丁酯 is C5H9NO.
What is the molecular weight of 异氰酸丁酯?
The molecular weight of 异氰酸丁酯 is 99.07 g/mol.
Where can I buy 异氰酸丁酯?
You can request a quote for 异氰酸丁酯 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 异氰酸丁酯?
Yes, KEHONG BIO provides custom synthesis services for 异氰酸丁酯 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.