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Cas Database |
| Name |
2-Chloro-4-nitrobenzonitrile |
EINECS | N/A |
| CAS No. | 28163-00-0 | Density | 1.47 g/cm3 |
| PSA | 69.61000 | LogP | 2.64308 |
| Solubility | N/A | Melting Point |
83-84 °C |
| Formula | C7H3ClN2O2 | Boiling Point | 337 °C at 760 mmHg |
| Molecular Weight | 182.566 | Flash Point | 157.6 °C |
| Transport Information | UN 3276 | Appearance | beige powder |
| Safety | 36/37/39-26-22 | Risk Codes | 36/37/38-20/21/22 |
| Molecular Structure |
|
Hazard Symbols |
 Xn,  Xi
|
| Synonyms |
2-Chlor-4-nitrobenzonitril; |
Article Data | 11 |
2-Chloro-4-nitrobenzonitrile Synthetic route
- 98606-58-7
2-chloro-4-nitro-benzaldehyde phenylhydrazone
A
- 28163-00-0
4-nitro-2-chlorobenzonitrile
B
- 7684-30-2
N,N-dimethyl-N'-phenylcarbamimidic chloride
| Conditions | Yield |
|---|---|
| With dichloromethylenedimethyliminium chloride In 1,2-dichloro-ethane 1.) room temp., 1 h, 2.) reflux, 4 h; | A 89% B n/a |
- 3011-89-0
Novastat
- 28163-00-0
4-nitro-2-chlorobenzonitrile
| Conditions | Yield |
|---|---|
| With trimethylsilylphosphate for 0.416667h; Heating; | 88% |
| With thionyl chloride In benzene | 79% |
| Multi-step reaction with 3 steps 1: CCl4; PCl5 2: formic acid; benzene 3: 100 - 105 °C View Scheme | |
| With phosphorus pentachloride In tetrachloromethane |
- 52301-88-9
(2-chloro-4-nitrophenyl)methanol
- 28163-00-0
4-nitro-2-chlorobenzonitrile
| Conditions | Yield |
|---|---|
| With ammonium hydroxide; trans-3,5-dihydroperoxy-3,5-dimethyl-1,2-dioxolane; ammonium bromide at 20℃; for 1.66667h; Green chemistry; | 86% |
- 28163-00-0
4-nitro-2-chlorobenzonitrile
| Conditions | Yield |
|---|---|
| With ammonium hydroxide; trans-3,5-dihydroperoxy-3,5-dimethyl-1,2-dioxolane; ammonium bromide at 20℃; for 1.66667h; Green chemistry; | 86% |
- 42533-63-1
1-(bromomethyl)-2-chloro-4-nitrobenzene
- 28163-00-0
4-nitro-2-chlorobenzonitrile
| Conditions | Yield |
|---|---|
| With ammonium hydroxide; trans-3,5-dihydroperoxy-3,5-dimethyl-1,2-dioxolane; ammonium bromide at 20℃; for 1.5h; Green chemistry; | 85% |
- 773837-37-9
sodium cyanide
- 28163-00-0
4-nitro-2-chlorobenzonitrile
| Conditions | Yield |
|---|---|
| With copper(l) cyanide at 20℃; | 83% |
- 619-72-7
4-nitrobenzonitrile
- 28163-00-0
4-nitro-2-chlorobenzonitrile
| Conditions | Yield |
|---|---|
| With N-chloro-succinimide; palladium diacetate; toluene-4-sulfonic acid In 1,2-dichloro-ethane at 70℃; for 12h; Sealed tube; | 83% |
- 50274-95-8
2-chloro-4-nitrobenzyl chloride
- 28163-00-0
4-nitro-2-chlorobenzonitrile
| Conditions | Yield |
|---|---|
| With ammonium hydroxide; trans-3,5-dihydroperoxy-3,5-dimethyl-1,2-dioxolane; ammonium bromide at 20℃; for 2h; Green chemistry; | 80% |
- 5568-33-2
2-chloro-4-nitrobenzaldehyde
- 28163-00-0
4-nitro-2-chlorobenzonitrile
| Conditions | Yield |
|---|---|
| With ammonium hydroxide; trans-3,5-dihydroperoxy-3,5-dimethyl-1,2-dioxolane; ammonium bromide at 20℃; for 0.833333h; Green chemistry; | 78% |
- 856800-39-0
(2-chloro-4-nitro-benzoyl)-amidophosphoryl chloride
- 28163-00-0
4-nitro-2-chlorobenzonitrile
| Conditions | Yield |
|---|---|
| at 100 - 105℃; |
2-Chloro-4-nitrobenzonitrile Specification
The Benzonitrile,2-chloro-4-nitro- with the CAS number 28163-00-0 is also called 2-Chlor-4-nitrobenzonitril. Both the systematic name and IUPAC name are 2-chloro-4-nitrobenzonitrile. Its molecular formula is C7H3ClN2O2. The product category is Aromatic Nitriles. This chemical is a kind of organics. It should be stored in dry and cool environment.
The properties of the Benzonitrile,2-chloro-4-nitro- are: (1)ACD/LogP: 1.85; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.85; (4)ACD/LogD (pH 7.4): 1.85; (5)ACD/BCF (pH 5.5): 14.88; (6)ACD/BCF (pH 7.4): 14.88; (7)ACD/KOC (pH 5.5): 240.39; (8)ACD/KOC (pH 7.4): 240.39; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 69.61 Å2; (13)Index of Refraction: 1.599; (14)Molar Refractivity: 42.18 cm3; (15)Molar Volume: 123.4 cm3; (16)Polarizability: 16.72×10-24cm3; (17)Surface Tension: 62.6 dyne/cm; (18)Enthalpy of Vaporization: 58.02 kJ/mol; (19)Vapour Pressure: 0.000108 mmHg at 25°C.
Preparation: This chemical can be prepared by 2-chloro-4-nitro-benzoic acid amide. This reaction needs reagent trimethylsilyl polyphosphate at heating condition. The reaction time is 25 min. The yield is 88%.
Uses: This chemical can react with methanol to prepare 2-chloro-4-methoxy-benzonitrile. This reaction needs reagent NaOH. The yield is 89%.
While using this chemical, you should be very cautious. This chemical is harmful by inhalation, in contact with skin and if swallowed. It is not only irritating to skin, but also irritating to eyes and respiratory system. Therefore, you should take the following instructions. Firstly, you should not breathe dust. Then you should wear suitable protective clothing, gloves and eye/face protection. Finally in case of contact 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: N#Cc1ccc(cc1Cl)[N+]([O-])=O
(2)InChI: InChI=1/C7H3ClN2O2/c8-7-3-6(10(11)12)2-1-5(7)4-9/h1-3H
(3)InChIKey: ZIGQFRQZYVQQDR-UHFFFAOYAO
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