1-Iodo-3-nitrobenzene
TL;DR: 1-Iodo-3-nitrobenzene (CAS 645-00-1) is a chemical compound with molecular formula C6H4INO2 and molecular weight 248.93 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-iodo-3-nitrobenzene
Also Known As: 1-Iodo-3-nitrobenzene, 3-Iodonitrobenzene, M-IODONITROBENZENE, 3-nitroiodobenzene, Benzene, 1-iodo-3-nitro-
| Molecular Formula | C6H4INO2 |
|---|---|
| Molecular Weight | 248.93 g/mol |
| LogP | 2.9 |
| Topological Polar Surface Area | 45.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 0 |
| Exact Mass | 248.92868 |
| Heavy Atoms | 10 |
| Complexity | 134.0 |
| Melting Point | 97 to 37.8 °C |
| Boiling Point | 280.0 °C at 760 mmHg |
| Density | 1.9477 at 50.0 °C |
| Solubility | less than 1 mg/mL at 66 °F (NTP, 1992) |
| Flash Point | 71.7 °C |
| Vapor Pressure | 0.00174 [mmHg] |
Chemical Identifiers
| CAS Number | 645-00-1 |
|---|---|
| SMILES | C1=CC(=CC(=C1)I)[N+](=O)[O-] |
| InChIKey | CBYAZOKPJYBCHE-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 10 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1-Iodo-3-nitrobenzene (CAS 645-00-1), with molecular formula C6H4INO2 and molecular weight 248.93 g/mol. IUPAC: 1-iodo-3-nitrobenzene.
Chemical Property Profile of 1-Iodo-3-nitrobenzene
Property Insights of 1-Iodo-3-nitrobenzene
The XLogP value of 2.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1-Iodo-3-nitrobenzene. With a topological polar surface area (TPSA) of 45.8 Ų, 1-Iodo-3-nitrobenzene exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1-Iodo-3-nitrobenzene has 0 hydrogen bond donor(s) and 2 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 1-Iodo-3-nitrobenzene?
The CAS number of 1-Iodo-3-nitrobenzene is 645-00-1.
What is the molecular formula of 1-Iodo-3-nitrobenzene?
The molecular formula of 1-Iodo-3-nitrobenzene is C6H4INO2.
What is the molecular weight of 1-Iodo-3-nitrobenzene?
The molecular weight of 1-Iodo-3-nitrobenzene is 248.93 g/mol.
Where can I buy 1-Iodo-3-nitrobenzene?
You can request a quote for 1-Iodo-3-nitrobenzene directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-Iodo-3-nitrobenzene?
Yes, KEHONG BIO provides custom synthesis services for 1-Iodo-3-nitrobenzene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.