4-Methyl-2-nitrophenyl isocyanate
TL;DR: 4-Methyl-2-nitrophenyl isocyanate (CAS 58402-65-6) 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-4-methyl-2-nitrobenzene
Also Known As: 4-Methyl-2-nitrophenyl isocyanate, 1-Isocyanato-4-methyl-2-nitrobenzene, 2-Nitro-para-tolyl isocyanate, 4-methyl-2-nitrophenylisocyanate, 4-methyl-2-nitrobenzenisocyanate
| Molecular Formula | C8H6N2O3 |
|---|---|
| Molecular Weight | 178.04 g/mol |
| LogP | 3.0 |
| Topological Polar Surface Area | 75.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 178.03784 |
| Heavy Atoms | 13 |
| Complexity | 242.0 |
Chemical Identifiers
| CAS Number | 58402-65-6 |
|---|---|
| SMILES | CC1=CC(=C(C=C1)N=C=O)[N+](=O)[O-] |
| InChIKey | RTXDHIPQKZLDJD-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 10 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-Methyl-2-nitrophenyl isocyanate (CAS 58402-65-6), with molecular formula C8H6N2O3 and molecular weight 178.04 g/mol. IUPAC: 1-isocyanato-4-methyl-2-nitrobenzene.
Chemical Property Profile of 4-Methyl-2-nitrophenyl isocyanate
Property Insights of 4-Methyl-2-nitrophenyl isocyanate
The XLogP value of 3.0 indicates that 4-Methyl-2-nitrophenyl isocyanate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 75.3 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-Methyl-2-nitrophenyl isocyanate. Following Lipinski's Rule of Five, 4-Methyl-2-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 4-Methyl-2-nitrophenyl isocyanate?
The CAS number of 4-Methyl-2-nitrophenyl isocyanate is 58402-65-6.
What is the molecular formula of 4-Methyl-2-nitrophenyl isocyanate?
The molecular formula of 4-Methyl-2-nitrophenyl isocyanate is C8H6N2O3.
What is the molecular weight of 4-Methyl-2-nitrophenyl isocyanate?
The molecular weight of 4-Methyl-2-nitrophenyl isocyanate is 178.04 g/mol.
Where can I buy 4-Methyl-2-nitrophenyl isocyanate?
You can request a quote for 4-Methyl-2-nitrophenyl isocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Methyl-2-nitrophenyl isocyanate?
Yes, KEHONG BIO provides custom synthesis services for 4-Methyl-2-nitrophenyl isocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.