Benzene, 4-isocyanato-1-methyl-2-nitro-
TL;DR: Benzene, 4-isocyanato-1-methyl-2-nitro- (CAS 13471-69-7) 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.
4-isocyanato-1-methyl-2-nitrobenzene
Also Known As: 4-Methyl-3-nitrophenyl isocyanate, 4-isocyanato-1-methyl-2-nitrobenzene, 4-Methyl-3-nitrophenylisocyanate, 2-Nitro-4-isocyanatotoluene, Benzene, 4-isocyanato-1-methyl-2-nitro-
| Molecular Formula | C8H6N2O3 |
|---|---|
| Molecular Weight | 178.04 g/mol |
| LogP | 3.2 |
| 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 | 13471-69-7 |
|---|---|
| SMILES | CC1=C(C=C(C=C1)N=C=O)[N+](=O)[O-] |
| InChIKey | OIORBBLUSMONPW-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 9 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Benzene, 4-isocyanato-1-methyl-2-nitro- (CAS 13471-69-7), with molecular formula C8H6N2O3 and molecular weight 178.04 g/mol. IUPAC: 4-isocyanato-1-methyl-2-nitrobenzene.
Chemical Property Profile of Benzene, 4-isocyanato-1-methyl-2-nitro-
Property Insights of Benzene, 4-isocyanato-1-methyl-2-nitro-
The XLogP value of 3.2 indicates that Benzene, 4-isocyanato-1-methyl-2-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, 4-isocyanato-1-methyl-2-nitro-. Following Lipinski's Rule of Five, Benzene, 4-isocyanato-1-methyl-2-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, 4-isocyanato-1-methyl-2-nitro-?
The CAS number of Benzene, 4-isocyanato-1-methyl-2-nitro- is 13471-69-7.
What is the molecular formula of Benzene, 4-isocyanato-1-methyl-2-nitro-?
The molecular formula of Benzene, 4-isocyanato-1-methyl-2-nitro- is C8H6N2O3.
What is the molecular weight of Benzene, 4-isocyanato-1-methyl-2-nitro-?
The molecular weight of Benzene, 4-isocyanato-1-methyl-2-nitro- is 178.04 g/mol.
Where can I buy Benzene, 4-isocyanato-1-methyl-2-nitro-?
You can request a quote for Benzene, 4-isocyanato-1-methyl-2-nitro- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzene, 4-isocyanato-1-methyl-2-nitro-?
Yes, KEHONG BIO provides custom synthesis services for Benzene, 4-isocyanato-1-methyl-2-nitro- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.