Benzene, 1-isocyanato-4-nitro-
TL;DR: Benzene, 1-isocyanato-4-nitro- (CAS 100-28-7) is a chemical compound with molecular formula C7H4N2O3 and molecular weight 164.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-isocyanato-4-nitrobenzene
Also Known As: 4-Nitrophenyl isocyanate, 1-Isocyanato-4-nitrobenzene, p-Nitrophenyl isocyanate, 4-Nitrophenylisocyanate, Benzene, 1-isocyanato-4-nitro-
| Molecular Formula | C7H4N2O3 |
|---|---|
| Molecular Weight | 164.02 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 | 164.02219 |
| Heavy Atoms | 12 |
| Complexity | 209.0 |
Chemical Identifiers
| CAS Number | 100-28-7 |
|---|---|
| SMILES | C1=CC(=CC=C1N=C=O)[N+](=O)[O-] |
| InChIKey | GFNKTLQTQSALEJ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 18 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Benzene, 1-isocyanato-4-nitro- (CAS 100-28-7), with molecular formula C7H4N2O3 and molecular weight 164.02 g/mol. IUPAC: 1-isocyanato-4-nitrobenzene.
Chemical Property Profile of Benzene, 1-isocyanato-4-nitro-
Property Insights of Benzene, 1-isocyanato-4-nitro-
The XLogP value of 3.0 indicates that Benzene, 1-isocyanato-4-nitro- 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 Benzene, 1-isocyanato-4-nitro-. Following Lipinski's Rule of Five, Benzene, 1-isocyanato-4-nitro- 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 Benzene, 1-isocyanato-4-nitro-?
The CAS number of Benzene, 1-isocyanato-4-nitro- is 100-28-7.
What is the molecular formula of Benzene, 1-isocyanato-4-nitro-?
The molecular formula of Benzene, 1-isocyanato-4-nitro- is C7H4N2O3.
What is the molecular weight of Benzene, 1-isocyanato-4-nitro-?
The molecular weight of Benzene, 1-isocyanato-4-nitro- is 164.02 g/mol.
Where can I buy Benzene, 1-isocyanato-4-nitro-?
You can request a quote for Benzene, 1-isocyanato-4-nitro- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzene, 1-isocyanato-4-nitro-?
Yes, KEHONG BIO provides custom synthesis services for Benzene, 1-isocyanato-4-nitro- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.