3-Nitrophenyl isocyanate
TL;DR: 3-Nitrophenyl isocyanate (CAS 3320-87-4) 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-3-nitrobenzene
Also Known As: 3-Nitrophenyl isocyanate, 1-Isocyanato-3-nitrobenzene, 3-Nitrophenylisocyanate, m-Nitrophenyl isocyanate, Benzene, 1-isocyanato-3-nitro-
| Molecular Formula | C7H4N2O3 |
|---|---|
| Molecular Weight | 164.02 g/mol |
| LogP | 2.6 |
| 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 | 217.0 |
Chemical Identifiers
| CAS Number | 3320-87-4 |
|---|---|
| SMILES | C1=CC(=CC(=C1)[N+](=O)[O-])N=C=O |
| InChIKey | GFFGYTMCNVMFAJ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 15 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-Nitrophenyl isocyanate (CAS 3320-87-4), with molecular formula C7H4N2O3 and molecular weight 164.02 g/mol. IUPAC: 1-isocyanato-3-nitrobenzene.
Chemical Property Profile of 3-Nitrophenyl isocyanate
Property Insights of 3-Nitrophenyl isocyanate
The XLogP value of 2.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Nitrophenyl isocyanate. The TPSA of 75.3 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-Nitrophenyl isocyanate. Following Lipinski's Rule of Five, 3-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 3-Nitrophenyl isocyanate?
The CAS number of 3-Nitrophenyl isocyanate is 3320-87-4.
What is the molecular formula of 3-Nitrophenyl isocyanate?
The molecular formula of 3-Nitrophenyl isocyanate is C7H4N2O3.
What is the molecular weight of 3-Nitrophenyl isocyanate?
The molecular weight of 3-Nitrophenyl isocyanate is 164.02 g/mol.
Where can I buy 3-Nitrophenyl isocyanate?
You can request a quote for 3-Nitrophenyl isocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Nitrophenyl isocyanate?
Yes, KEHONG BIO provides custom synthesis services for 3-Nitrophenyl isocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.