4-Isocyanatobenzyl cyanide
TL;DR: 4-Isocyanatobenzyl cyanide (CAS 59513-89-2) is a chemical compound with molecular formula C9H6N2O and molecular weight 158.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(4-isocyanatophenyl)acetonitrile
Also Known As: 4-Isocyanatobenzyl cyanide, 2-(4-isocyanatophenyl)acetonitrile, p-cyanomethylphenyl isocyanate, (4-Isocyanatophenyl)acetonitrile, 4-Isocyanatobenzyl cyanide, 97%
| Molecular Formula | C9H6N2O |
|---|---|
| Molecular Weight | 158.05 g/mol |
| LogP | 1.71998 |
| Topological Polar Surface Area | 53.22 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 158.04802 |
| Heavy Atoms | 12 |
| Complexity | 341.78644 |
Chemical Identifiers
| CAS Number | 59513-89-2 |
|---|---|
| SMILES | C1=CC(=CC=C1CC#N)N=C=O |
Product Overview
4-Isocyanatobenzyl cyanide (CAS 59513-89-2), with molecular formula C9H6N2O and molecular weight 158.05 g/mol. IUPAC: 2-(4-isocyanatophenyl)acetonitrile.
Chemical Property Profile of 4-Isocyanatobenzyl cyanide
Property Insights of 4-Isocyanatobenzyl cyanide
The XLogP value of 1.71998 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-Isocyanatobenzyl cyanide. With a topological polar surface area (TPSA) of 53.22 Ų, 4-Isocyanatobenzyl cyanide exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-Isocyanatobenzyl cyanide 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-Isocyanatobenzyl cyanide?
The CAS number of 4-Isocyanatobenzyl cyanide is 59513-89-2.
What is the molecular formula of 4-Isocyanatobenzyl cyanide?
The molecular formula of 4-Isocyanatobenzyl cyanide is C9H6N2O.
What is the molecular weight of 4-Isocyanatobenzyl cyanide?
The molecular weight of 4-Isocyanatobenzyl cyanide is 158.05 g/mol.
Where can I buy 4-Isocyanatobenzyl cyanide?
You can request a quote for 4-Isocyanatobenzyl cyanide directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Isocyanatobenzyl cyanide?
Yes, KEHONG BIO provides custom synthesis services for 4-Isocyanatobenzyl cyanide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.