2-Isocyanatobenzonitrile
TL;DR: 2-Isocyanatobenzonitrile (CAS 42066-86-4) 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.
2-isocyanatobenzonitrile
Also Known As: 2-CYANOPHENYL ISOCYANATE, 2-isocyanatobenzonitrile, 2-Isocyanato-benzonitrile, Benzonitrile,2-isocyanato-, 3,5-Dichlorobiphenyl
| Molecular Formula | C8H4N2O |
|---|---|
| Molecular Weight | 144.03 g/mol |
| LogP | 1.52558 |
| Topological Polar Surface Area | 53.22 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Exact Mass | 144.03236 |
| Heavy Atoms | 11 |
| Complexity | 345.35486 |
Chemical Identifiers
| CAS Number | 42066-86-4 |
|---|---|
| SMILES | C1=CC=C(C(=C1)C#N)N=C=O |
Product Overview
2-Isocyanatobenzonitrile (CAS 42066-86-4), with molecular formula C8H4N2O and molecular weight 144.03 g/mol. IUPAC: 2-isocyanatobenzonitrile.
Chemical Property Profile of 2-Isocyanatobenzonitrile
Property Insights of 2-Isocyanatobenzonitrile
The XLogP value of 1.52558 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-Isocyanatobenzonitrile. With a topological polar surface area (TPSA) of 53.22 Ų, 2-Isocyanatobenzonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-Isocyanatobenzonitrile 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 2-Isocyanatobenzonitrile?
The CAS number of 2-Isocyanatobenzonitrile is 42066-86-4.
What is the molecular formula of 2-Isocyanatobenzonitrile?
The molecular formula of 2-Isocyanatobenzonitrile is C8H4N2O.
What is the molecular weight of 2-Isocyanatobenzonitrile?
The molecular weight of 2-Isocyanatobenzonitrile is 144.03 g/mol.
Where can I buy 2-Isocyanatobenzonitrile?
You can request a quote for 2-Isocyanatobenzonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Isocyanatobenzonitrile?
Yes, KEHONG BIO provides custom synthesis services for 2-Isocyanatobenzonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.