Cyclohexyl isocyanate
TL;DR: Cyclohexyl isocyanate (CAS 3173-53-3) is a chemical compound with molecular formula C7H11NO and molecular weight 125.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
isocyanatocyclohexane
Also Known As: Cyclohexyl isocyanate, ISOCYANATOCYCLOHEXANE, Cyclohexylisocyanate, Cyclohexane, isocyanato-, Isocyanato-cyclohexane
| Molecular Formula | C7H11NO |
|---|---|
| Molecular Weight | 125.08 g/mol |
| LogP | 2.8 |
| Topological Polar Surface Area | 29.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 125.08406 |
| Heavy Atoms | 9 |
| Complexity | 121.0 |
| Melting Point | -80.0 °C |
| Boiling Point | 334 to 170.0 °C at 760 mmHg |
| Density | 0.98 - Less dense than water; will float |
| Solubility | Reacts with water (decomposes) (NTP, 1992) |
| Flash Point | 48.9 °C |
| Vapor Pressure | 2 mmHg at 25.2 °C |
| Refractive Index | = 1.4551 at 20 °C |
Chemical Identifiers
| CAS Number | 3173-53-3 |
|---|---|
| SMILES | C1CCC(CC1)N=C=O |
| InChIKey | KQWGXHWJMSMDJJ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 21 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Cyclohexyl isocyanate (CAS 3173-53-3), with molecular formula C7H11NO and molecular weight 125.08 g/mol. IUPAC: isocyanatocyclohexane.
Chemical Property Profile of Cyclohexyl isocyanate
Property Insights of Cyclohexyl isocyanate
The XLogP value of 2.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Cyclohexyl isocyanate. With a topological polar surface area (TPSA) of 29.4 Ų, Cyclohexyl isocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Cyclohexyl 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
Frequently Asked Questions
What is the CAS number of Cyclohexyl isocyanate?
The CAS number of Cyclohexyl isocyanate is 3173-53-3.
What is the molecular formula of Cyclohexyl isocyanate?
The molecular formula of Cyclohexyl isocyanate is C7H11NO.
What is the molecular weight of Cyclohexyl isocyanate?
The molecular weight of Cyclohexyl isocyanate is 125.08 g/mol.
Where can I buy Cyclohexyl isocyanate?
You can request a quote for Cyclohexyl isocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Cyclohexyl isocyanate?
Yes, KEHONG BIO provides custom synthesis services for Cyclohexyl isocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.