4-Cyanophenyl isocyanate
TL;DR: 4-Cyanophenyl isocyanate (CAS 6336-36-3) is a chemical compound with molecular formula C8H4N2O and molecular weight 144.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-isocyanatobenzonitrile
Also Known As: 4-Cyanophenyl isocyanate, 4-Isocyanatobenzonitrile, 4-Cyanophenylisocyanate, Benzonitrile, 4-isocyanato-, null
| Molecular Formula | C8H4N2O |
|---|---|
| Molecular Weight | 144.03 g/mol |
| LogP | 2.4 |
| Topological Polar Surface Area | 53.2 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Exact Mass | 144.03236 |
| Heavy Atoms | 11 |
| Complexity | 213.0 |
Chemical Identifiers
| CAS Number | 6336-36-3 |
|---|---|
| SMILES | C1=CC(=CC=C1C#N)N=C=O |
| InChIKey | TVSXDZNUTPLDKY-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 13 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-Cyanophenyl isocyanate (CAS 6336-36-3), with molecular formula C8H4N2O and molecular weight 144.03 g/mol. IUPAC: 4-isocyanatobenzonitrile.
Chemical Property Profile of 4-Cyanophenyl isocyanate
Property Insights of 4-Cyanophenyl isocyanate
The XLogP value of 2.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-Cyanophenyl isocyanate. With a topological polar surface area (TPSA) of 53.2 Ų, 4-Cyanophenyl isocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-Cyanophenyl isocyanate has 0 hydrogen bond donor(s) and 3 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 4-Cyanophenyl isocyanate?
The CAS number of 4-Cyanophenyl isocyanate is 6336-36-3.
What is the molecular formula of 4-Cyanophenyl isocyanate?
The molecular formula of 4-Cyanophenyl isocyanate is C8H4N2O.
What is the molecular weight of 4-Cyanophenyl isocyanate?
The molecular weight of 4-Cyanophenyl isocyanate is 144.03 g/mol.
Where can I buy 4-Cyanophenyl isocyanate?
You can request a quote for 4-Cyanophenyl isocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Cyanophenyl isocyanate?
Yes, KEHONG BIO provides custom synthesis services for 4-Cyanophenyl isocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.