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| CAS No.: | 41252-96-4 |
|---|---|
| Name: | 3-CHLORO-4-IODONITROBENZENE |
| Article Data: | 8 |
| Molecular Structure: | |
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|
|
| Formula: | C6H3ClINO2 |
| Molecular Weight: | 283.453 |
| Synonyms: | 1-Chloro-2-iodo-5-nitrobenzene;2-Chloro-1-iodo-4-nitrobenzene;2-Chloro-4-nitrophenyl iodide;3-Chloro-4-iodonitrobenzene;NSC 83313;2-Chlor-1-iod-4-nitrobenzol;3-Chloro-4-iodonitrobenzene; |
| EINECS: | 255-278-8 |
| Density: | 2.094 g/cm3 |
| Melting Point: | 94 °C |
| Boiling Point: | 312.9 °C at 760 mmHg |
| Flash Point: | 143 °C |
| Solubility: | Slightly soluble in water. |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 45.82000 |
| LogP: | 3.37600 |
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- Total:34 Page 1 of 1 1
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Specification
The 3-Chloro-4-iodonitrobenzene, with the CAS registry number 41252-96-4 and EINECS registry number 255-278-8, has the systematic name of 2-chloro-1-iodo-4-nitrobenzene. It is a kind of clear yellow liquid, and belongs to the following product categories: Others; monomer; Organometallic Reagents; Organosilicon. And the molecular formula of the chemical is C6H3ClINO2.
The characteristics of 3-Chloro-4-iodonitrobenzene are as followings: (1)ACD/LogP: 3.92; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.92; (4)ACD/LogD (pH 7.4): 3.92; (5)ACD/BCF (pH 5.5): 557.45; (6)ACD/BCF (pH 7.4): 557.45; (7)ACD/KOC (pH 5.5): 3216.17; (8)ACD/KOC (pH 7.4): 3216.17; (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: 1.671; (14)Molar Refractivity: 50.6 cm3; (15)Molar Volume: 135.2 cm3; (16)Polarizability: 20.05×10-24cm3; (17)Surface Tension: 58.5 dyne/cm; (18)Density: 2.094 g/cm3; (19)Flash Point: 143 °C; (20)Enthalpy of Vaporization: 53.18 kJ/mol; (21)Boiling Point: 312.9 °C at 760 mmHg; (22)Vapour Pressure: 0.000946 mmHg at 25°C.
Uses of 3-Chloro-4-iodonitrobenzene: It can be used to produce bis(2-chloro-4-nitrophenyl) telluride. This reaction will need reagent sodium telluride and CuI, and the menstruum various solvent(s). The reaction time is 1.5 hours with temperature of 110-120°C, and the yield is about 70%.
You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Ic1ccc([N+]([O-])=O)cc1Cl
(2)InChI: InChI=1/C6H3ClINO2/c7-5-3-4(9(10)11)1-2-6(5)8/h1-3H
(3)InChIKey: FQXFHRSYMORXKN-UHFFFAOYAF