4-Chloro-α-(1-methylethyl)benzeneacetonitrile
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4-Chloro-α-(1-methylethyl)benzeneacetonitrile
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CAS No:
2012-81-9
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Formula:
C11H12ClN
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Chemical Name:
4-Chloro-α-(1-methylethyl)benzeneacetonitrile
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Synonyms:
Benzeneacetonitrile,4-chloro-α-(1-methylethyl)-;Butyronitrile,2-(p-chlorophenyl)-3-methyl-;4-Chloro-α-(1-methylethyl)benzeneacetonitrile;2-(p-Chlorophenyl)-3-methylbutyronitrile;4-Chloro-α-isopropylbenzyl cyanide;2-(4-Chlorophenyl)-3-methylbutyronitrile;3-Methyl-2-(4′-chlorophenyl)-butyronitrile;2-(4-Chlorophenyl)-3-methylbutanenitrile;81951-76-0
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CAS No:
Safety Information
2
R36/37/38:Irritating to eyes, respiratory system and skin . R42:May cause sensitization by inhalation. R43:May cause sensitization by skin contact. R42/43:May cause sensitization by inhalation and skin contact .
S26-S36/37
XM9410000
Xn,Xi
4-Chloro-α-(1-methylethyl)benzeneacetonitrile Use and Manufacturing
The preparation method is to put p-chlorobenzyl cyanide, bromoisopropane and phase transfer catalyst in the reaction pot, add 45% sodium hydroxide solution dropwise under stirring, and keep the temperature at 30～45℃. After the addition, the temperature will rise to The reaction was kept at 50～57℃ for 8h. The disappearance of p-chlorobenzyl cyanide was tracked and determined by gas chromatography. When its content is less than 2%, the reaction is considered to be over. Dilute with water, extract with toluene, and wash the toluene layer with saturated brine until pH=7-8, then washed with water for 1 to 2 times, filtered, and then detoluene under reduced pressure to obtain 3-methyl-2-(4-chlorophenyl)butyronitrile with a yield of 89%. If chloroisopropane is used as the alkylating agent, put solid caustic soda and liquid caustic soda into the alkylation reactor to make a 45% sodium hydroxide solution, then add p-chlorobenzyl cyanide, and add measured chloroisopropane React with phase transfer catalyst at 37～40℃ for 3 hours. After the qualitative analysis is qualified, the water layer is separated, the oil layer is washed with water, desolventized, and then cooled and discharged as 3-methyl-2-(4-chlorophenyl). Nitrile.
Pesticide intermediates.
Benzeneacetonitrile, 4-chloro-.alpha.-(1-methylethyl)-: INACTIVE
Computed Properties
Molecular Weight:193.67
XLogP3:3.3
Hydrogen Bond Acceptor Count:1
Rotatable Bond Count:2
Exact Mass:193.0658271
Monoisotopic Mass:193.0658271
Topological Polar Surface Area:23.8
Heavy Atom Count:13
Complexity:195
Undefined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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4-Chloro-α-(1-methylethyl)benzeneacetonitrile
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