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| CAS No.: | 636-98-6 |
|---|---|
| Name: | 1-Iodo-4-nitrobenzene |
| Article Data: | 147 |
| Molecular Structure: | |
|
|
|
| Formula: | C6H4INO2 |
| Molecular Weight: | 249.008 |
| Synonyms: | 4-Iodo-1-nitrobenzene;4-Iodonitrobenzene;4-Nitro-1-iodobenzene;4-Nitroiodobenzene;4-Nitrophenyl iodide;NSC 9794;p-Iodonitrobenzene;p-Nitroiodobenzene;p-Nitrophenyl iodide; |
| EINECS: | 211-272-7 |
| Density: | 2.019 g/cm3 |
| Melting Point: | 171-173 °C(lit.) |
| Boiling Point: | 287.959 °C at 760 mmHg |
| Flash Point: | 127.953 °C |
| Solubility: | insoluble in water |
| Appearance: | solid |
| Hazard Symbols: |
 Xn, Xi
|
| Risk Codes: | 20/21/22-33-36 |
| Safety: | 26-36/37/39 |
| Transport Information: | UN 2811 6.1/PG 2 |
| PSA: | 45.82000 |
| LogP: | 2.72260 |
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| Conditions | Yield |
|---|---|
| With potassium iodide; 10-camphorsulfonic acid; sodium nitrite In acetic acid at 20℃; for 24h; Time; | 100% |
| With Nitrogen dioxide; sodium iodide In acetonitrile at -20℃; for 10h; | 98% |
| Stage #1: 4-nitro-aniline With toluene-4-sulfonic acid In water at 20℃; Stage #2: With potassium iodide In water at 20℃; for 1.5h; | 95% |
- 636-98-6
p-nitrobenzene iodide
| Conditions | Yield |
|---|---|
| With potassium iodide for 24h; | 100% |
| Conditions | Yield |
|---|---|
| With iodine; dibenzyl hantzsch ester In dimethyl sulfoxide at 20℃; | 99% |
| With trimethylsilyl iodide; methyl iodide In N,N-dimethyl-formamide for 1h; Ambient temperature; | 91% |
| With iodine; potassium iodide In dimethyl sulfoxide at 15℃; |
- 52010-82-9
1-(4-nitrophenyl)-2-(pyrrolidin-1-yl)diazene
- 636-98-6
p-nitrobenzene iodide
| Conditions | Yield |
|---|---|
| With iodine In various solvent(s) at 100℃; for 12h; | 98% |
| With trifluoroacetic acid; potassium iodide In water Yield given; |
| Conditions | Yield |
|---|---|
| With sodium nitrite In chloroform; water at 56℃; for 1h; | A 1% B 98% C 93 % Chromat. D 1 % Chromat. |
| Conditions | Yield |
|---|---|
| With potassium iodide In water at 20℃; for 0.0833333h; | 98% |
| With potassium iodide In water for 0.333333h; paste form; |
- 636-98-6
p-nitrobenzene iodide
| Conditions | Yield |
|---|---|
| With potassium iodide In water at 20℃; | 98% |
- 591-50-4
iodobenzene
- 122-04-3
4-nitro-benzoyl chloride
A
- 636-98-6
p-nitrobenzene iodide
B
- 98-88-4
benzoyl chloride
| Conditions | Yield |
|---|---|
| With (Xantphos)Pd(4-C6H4NO2)(I) In benzene at 90℃; for 20h; Sealed tube; Inert atmosphere; | A n/a B 95% |
- 696-62-8
para-iodoanisole
- 122-04-3
4-nitro-benzoyl chloride
A
- 636-98-6
p-nitrobenzene iodide
B
- 100-07-2
4-methoxy-benzoyl chloride
| Conditions | Yield |
|---|---|
| With (Xantphos)Pd(4-C6H4NO2)(I) In benzene at 90℃; for 20h; Kinetics; Solvent; Reagent/catalyst; Temperature; Sealed tube; Inert atmosphere; | A n/a B 95% |
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Specification
The 1-Iodo-4-nitrobenzene, with the CAS registry number 636-98-6, is also known as p-Nitroiodobenzene. It belongs to the product categories of Aromatic Hydrocarbons (substituted) & Derivatives; Benzene Derivates; API Intermediates; Nitro Compounds; Nitrogen Compounds; Organic Building Blocks. Its EINECS registry number is 202-676-4. This chemical's molecular formula is C6H4INO2 and molecular weight is 249.01. What's more, its IUPAC name is the same with its product name. It should be stored in a cool, dry and well-ventilated place.
Physical properties about 1-Iodo-4-nitrobenzene are: (1)ACD/LogP: 2.897; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.90; (4)ACD/LogD (pH 7.4): 2.90; (5)ACD/BCF (pH 5.5): 93.69; (6)ACD/BCF (pH 7.4): 93.69; (7)ACD/KOC (pH 5.5): 897.35; (8)ACD/KOC (pH 7.4): 897.35; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 45.82 Å2; (13)Index of Refraction: 1.663; (14)Molar Refractivity: 45.705 cm3; (15)Molar Volume: 123.348 cm3; (16)Polarizability: 18.119×10-24cm3; (17)Surface Tension: 56.627 dyne/cm; (18)Density: 2.019 g/cm3; (19)Flash Point: 127.953 °C; (20)Enthalpy of Vaporization: 50.602 kJ/mol; (21)Boiling Point: 287.959 °C at 760 mmHg; (22)Vapour Pressure: 0.00400 mmHg at 25 °C.
Preparation of 1-Iodo-4-nitrobenzene: this chemical can be prepared by 4-nitro-aniline. This reaction needs reagents NO2, NaI and solvent acetonitrile at temperature of -20 °C. The reaction time is 10 hours. The yield is 98 %.
Uses of 1-Iodo-4-nitrobenzene: it is used to produce other chemicals. For example, it can produce 4,4'-dinitro-biphenyl. The reaction occurs with reagent Cu and other condition of heating for 15 min. The yield is 75 %.
When you are dealing with this chemical, you should be very careful. This chemical is inflammation to the skin, eyes and respiratory system. It may cause damage to health by inhalation, in contacting with skin and if swallowed. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1) SMILES: O=[N+]([O-])c1ccc(I)cc1
(2) InChI: InChI=1S/C6H4INO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H
(3) InChIKey: SCCCFNJTCDSLCY-UHFFFAOYSA-N