4-Chloro-3-nitrobenzonitrile
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4-Chloro-3-nitrobenzonitrile
structure -
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CAS No:
939-80-0
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Formula:
C7H3ClN2O2
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Chemical Name:
4-Chloro-3-nitrobenzonitrile
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Synonyms:
Benzonitrile,4-chloro-3-nitro-;4-Chloro-3-nitrobenzonitrile;4-Chloro-3-nitrobenzenenitrile;2-Chloro-5-cyanonitrobenzene;4-Cyano-2-nitro-1-chlorobenzene;3-Nitro-4-chlorobenzonitrile
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CAS No:
Characteristics
69.6
2
light yellow crystalline powder
1.6133 (rough estimate)
110 °C
284.8ºC at 760 mmHg
126ºC
1.599
Safety Information
2
R36/37/38
26-36-36/37
DI3050000
Xi,Xn
P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, P501
H315
|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 46 companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
4-Chloro-3-nitrobenzonitrile Use and Manufacturing
In dry acetonitrile (40 ml) was dissolved 4-chlorobenzonitrile (4g, 29.2 mmol), and nitronium tetrafluoroborate (7.7g, 58.39 mmol) was added therto at 0 °C. The reaction mixture was stirred at room temperature for 20 hours. The reaction mixture was poured into cold water. The white solid precipitated out was collected by filtration, and the filterate was washed with water and dried. The compound (4.0g, 75.47percent) thus obtained was used for next step without purification.Step A 2-nitrobiphenyl-4-carbonitrile To N-methylpyrrolidone (25 ml) were added (10 g, 54.8 mmol), phenylboronic acid (8.68 g, 71.2 mmol), Pd2dba3 (1.002 g, 1.096 mmol) and 2- dicyclohexylphosphino-2', 6'-dimethoxybiphenyl (S-Phos) (1.797 g, 4.38 mmol) were charged into a 500mL 3 -neck flask. Toluene (250mL) was then charged into the reaction mixture followed by potassium phosphate tribasic monohydrate (35.3 g, 153 mmol) dissolved in 60mL of water. This mixture was degassed with nitrogen then heated at reflux overnight. The reaction mixture was cooled to room temperature then partitioned with water. The toluene layer was dried over magnesium sulfate, filtered, and dried under vacuum. This crude residue was passed through a silica gel column using 15-35 % ethyl acetate/ hexanes as the eluent. The product fractions were combined and solvents were removed under vacuum. This crude product was triturated with ethyl acetate/ hexanes. The product, 2-nitro-[l, l'-biphenyl]-4-carbonitrile, (8.87 g, 39.6 mmol, 72.2 % yield) was isolated via filtration as a yellow solid.
Computed Properties
Molecular Weight:182.56
XLogP3:2
Hydrogen Bond Acceptor Count:3
Exact Mass:181.9883050
Monoisotopic Mass:181.9883050
Topological Polar Surface Area:69.6
Heavy Atom Count:12
Complexity:229
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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