1-Chloro-4-isocyanatocyclohexane
TL;DR: 1-Chloro-4-isocyanatocyclohexane (CAS 13654-91-6) is a chemical compound with molecular formula C7H10ClNO and molecular weight 159.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-chloro-4-isocyanatocyclohexane
Also Known As: Chlorohexyl isocyanate, 6-Chlorohexyl isocyanate, 6-Chlorhexylisokyanat, 1-chloro-4-isocyanatocyclohexane, omega-Chorohexyl isocyanate
| Molecular Formula | C7H10ClNO |
|---|---|
| Molecular Weight | 159.05 g/mol |
| LogP | 2.9 |
| Topological Polar Surface Area | 29.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 159.04509 |
| Heavy Atoms | 10 |
| Complexity | 146.0 |
Chemical Identifiers
| CAS Number | 13654-91-6 |
|---|---|
| SMILES | C1CC(CCC1N=C=O)Cl |
| InChIKey | ZUQBWPZNPMMWQK-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1-Chloro-4-isocyanatocyclohexane (CAS 13654-91-6), with molecular formula C7H10ClNO and molecular weight 159.05 g/mol. IUPAC: 1-chloro-4-isocyanatocyclohexane.
Chemical Property Profile of 1-Chloro-4-isocyanatocyclohexane
Property Insights of 1-Chloro-4-isocyanatocyclohexane
The XLogP value of 2.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1-Chloro-4-isocyanatocyclohexane. With a topological polar surface area (TPSA) of 29.4 Ų, 1-Chloro-4-isocyanatocyclohexane exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1-Chloro-4-isocyanatocyclohexane 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 1-Chloro-4-isocyanatocyclohexane?
The CAS number of 1-Chloro-4-isocyanatocyclohexane is 13654-91-6.
What is the molecular formula of 1-Chloro-4-isocyanatocyclohexane?
The molecular formula of 1-Chloro-4-isocyanatocyclohexane is C7H10ClNO.
What is the molecular weight of 1-Chloro-4-isocyanatocyclohexane?
The molecular weight of 1-Chloro-4-isocyanatocyclohexane is 159.05 g/mol.
Where can I buy 1-Chloro-4-isocyanatocyclohexane?
You can request a quote for 1-Chloro-4-isocyanatocyclohexane directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-Chloro-4-isocyanatocyclohexane?
Yes, KEHONG BIO provides custom synthesis services for 1-Chloro-4-isocyanatocyclohexane and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.