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| CAS No.: | 645-00-1 |
|---|---|
| Name: | 1-Iodo-3-nitrobenzene |
| Article Data: | 118 |
| Molecular Structure: | |
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|
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| Formula: | C6H4INO2 |
| Molecular Weight: | 249.008 |
| Synonyms: | 1-Iodo-3-nitrobenzene;3-Iodo-1-nitrobenzene;3-Iodonitrobenzene;3-Nitro-1-iodobenzene;3-Nitroiodobenzene;3-Nitrophenyl iodide;NSC 3538;m-Iodonitrobenzene;m-Nitroiodobenzene;m-Nitrophenyl iodide; |
| EINECS: | 211-427-9 |
| Density: | 2.018 g/cm3 |
| Melting Point: | 36-38 °C(lit.) |
| Boiling Point: | 280.8 °C at 760 mmHg |
| Flash Point: | 71.7 °C |
| Solubility: | insoluble in water |
| Appearance: | yellow to yellow-green powder |
| Hazard Symbols: |
 Xn,  F,  Xi
|
| Risk Codes: | 20/21/22-36/37/38-36-33-11 |
| Safety: | 26-36/37/39-45-16-36 |
| Transport Information: | UN 1325 |
| PSA: | 45.82000 |
| LogP: | 2.72260 |
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Specification
The IUPAC name of this chemical is 1-iodo-3-nitrobenzene. With the CAS registry number 645-00-1, it is also named as Benzene, 1-iodo-3-nitro-. The product's categories are Benzene Derivates; Iodine Compounds; Nitro Compounds; Nitrogen Compounds; Organic Building Blocks. It is yellow to yellow-green powder which is stable and incompatible with strong bases, strong oxidizing agents. Additionally, this chemical should be sealed in the container, stored in the cool and dry place and avoided direct sunshine.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.94; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.94; (4)ACD/LogD (pH 7.4): 2.94; (5)ACD/BCF (pH 5.5): 101.02; (6)ACD/BCF (pH 7.4): 101.02; (7)ACD/KOC (pH 5.5): 947.02; (8)ACD/KOC (pH 7.4): 947.02; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.663; (13)Molar Refractivity: 45.7 cm3; (14)Molar Volume: 123.3 cm3; (15)Polarizability: 18.11×10-24 cm3; (16)Surface Tension: 56.6 dyne/cm; (17)Enthalpy of Vaporization: 49.87 kJ/mol; (18)Vapour Pressure: 0.0063 mmHg at 25°C; (19)Exact Mass: 248.928671; (20)MonoIsotopic Mass: 248.928671; (21)Topological Polar Surface Area: 45.8; (22)Heavy Atom Count: 10; (23)Complexity: 134.
Preparation of 1-Iodo-3-nitrobenzene: It can be obtained by nitrobenzene. This reaction needs reagents I2, n-butyltriphenylphosphonium peroxodisulfate and solvent acetonitrile by heating. The reaction time is 2 hours. The yield is 70%.
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Uses of 1-Iodo-3-nitrobenzene: It can react with sodium pyrid-2-ylthiolate to get 3-nitrophenyl 2-pyridyl sulfide. This reaction needs reagent tetrabutylammonium hydroxide and solvent liquid ammonia at temperature of -40 °C. The reaction time is 0.5 hours. The yield is 40%.
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When you are using this chemical, please be cautious about it as the following:
It is highly flammable, so people should keep it away from sources of ignition. What's more, it is not only harmful by inhalation, in contact with skin and if swallowed, but also irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
People can use the following data to convert to the molecule structure.
1. Smiles:c1(cc(ccc1)I)[N+](=O)[O-]
2. InChI:InChI=1/C6H4INO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H