2-Methyl-4-nitrophenyl isocyanate
TL;DR: 2-Methyl-4-nitrophenyl isocyanate (CAS 56309-59-2) is a chemical compound with molecular formula C8H6N2O3 and molecular weight 178.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-isocyanato-2-methyl-4-nitrobenzene
Also Known As: 2-Methyl-4-nitrophenyl isocyanate, 1-isocyanato-2-methyl-4-nitrobenzene, 1-Isocyanato-2-methyl-4-nitro-benzene, 1-(p-Tolylsulfonyl)azetidine, 2-methyl-4-nitrobenzenisocyanate
| Molecular Formula | C8H6N2O3 |
|---|---|
| Molecular Weight | 178.04 g/mol |
| LogP | 1.87052 |
| Topological Polar Surface Area | 72.57 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 178.03784 |
| Heavy Atoms | 13 |
| Complexity | 394.37564 |
Chemical Identifiers
| CAS Number | 56309-59-2 |
|---|---|
| SMILES | CC1=C(C=CC(=C1)[N+](=O)[O-])N=C=O |
Product Overview
2-Methyl-4-nitrophenyl isocyanate (CAS 56309-59-2), with molecular formula C8H6N2O3 and molecular weight 178.04 g/mol. IUPAC: 1-isocyanato-2-methyl-4-nitrobenzene.
Chemical Property Profile of 2-Methyl-4-nitrophenyl isocyanate
Property Insights of 2-Methyl-4-nitrophenyl isocyanate
The XLogP value of 1.87052 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-Methyl-4-nitrophenyl isocyanate. The TPSA of 72.57 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-Methyl-4-nitrophenyl isocyanate. Following Lipinski's Rule of Five, 2-Methyl-4-nitrophenyl isocyanate has 0 hydrogen bond donor(s) and 4 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-Methyl-4-nitrophenyl isocyanate?
The CAS number of 2-Methyl-4-nitrophenyl isocyanate is 56309-59-2.
What is the molecular formula of 2-Methyl-4-nitrophenyl isocyanate?
The molecular formula of 2-Methyl-4-nitrophenyl isocyanate is C8H6N2O3.
What is the molecular weight of 2-Methyl-4-nitrophenyl isocyanate?
The molecular weight of 2-Methyl-4-nitrophenyl isocyanate is 178.04 g/mol.
Where can I buy 2-Methyl-4-nitrophenyl isocyanate?
You can request a quote for 2-Methyl-4-nitrophenyl isocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Methyl-4-nitrophenyl isocyanate?
Yes, KEHONG BIO provides custom synthesis services for 2-Methyl-4-nitrophenyl isocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.