4-(DICHLOROMETHYL)BENZONITRILE
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4-(DICHLOROMETHYL)BENZONITRILE
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CAS No:
74231-65-5
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Formula:
C8H5Cl2N
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Chemical Name:
4-(DICHLOROMETHYL)BENZONITRILE
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Synonyms:
4-(dichloromethyl)benzonitrile;Benzonitrile, 4-(dichloromethyl)-;4-Dichloromethylbenzonitrile;SCHEMBL1342407;CTK2G1508;DTXSID90380343;ZINC159504;MFCD00045606;AS-60100;DB-015522
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CAS No:
4-(DICHLOROMETHYL)BENZONITRILE Use and Manufacturing
Under argon protection, Add 400 mL dioxane to a 2 L round bottomed flaskwithCyano dichlorobenzene 55g, The mixture was cooled to -30 C, Then slowly added dropwise 200mL, 1mol / L dimethyl zinc n-hexane solution.Bi completed, The reaction was stirred at this temperature for 2 hours, A large number of reaction bottle appeared brown precipitate, For p-cyanodimethylzinc complex.Weigh 146g of triphenylphosphine ruthenium dichloride, With 180mL dissolved in dioxane was added to the reaction, The reaction was stirred at -20 C for 2 hours.Weigh tricyclohexyl phosphine 136g, Dissolved in 160mL dioxane was added to the reaction flask, The reaction was stirred for 1 hour, A purple solution.Most of the solvent and the volatile matter were distilled off under reduced pressure, The residue was recrystallized from 800 mL of methanol for 1 hour at room temperature, Get a lot of brown red product, filter, The solid was washed several times with methanol, Vacuum drying provided catalyst precursor 1 (89 g, Yield 71%)
Computed Properties
Molecular Weight:186.03
XLogP3:2.8
Hydrogen Bond Acceptor Count:1
Rotatable Bond Count:1
Exact Mass:184.9799046
Monoisotopic Mass:184.9799046
Topological Polar Surface Area:23.8
Heavy Atom Count:11
Complexity:162
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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