2-ACETYLBENZENECARBONITRILE
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2-ACETYLBENZENECARBONITRILE
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CAS No:
91054-33-0
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Formula:
C9H7NO
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Chemical Name:
2-ACETYLBENZENECARBONITRILE
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Synonyms:
2-ACETYLBENZONITRILE;2'-CYANOACETOPHENONE;Benzonitrile,2-acetyl-;2-ACETYLBENZENECARBONITRILE;Benzonitrile, 2-acetyl- (9CI)
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CAS No:
Safety Information
IRRITANT
3439
20/21/22-36/37/38-22
26-36/37/39
Xn
P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, P501
H302
|Warning|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501|Aggregated GHS information provided by 2 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
2-ACETYLBENZENECARBONITRILE Use and Manufacturing
General procedure: Under argon protection, NiCl2·6H2O (0.05mmo 1, 11.9mg), dppf (0.06mmol, 33.3mg), Zn (0·2mmol, 13.0mg), DMAP (1.0mmol, 122.2mg), Zn(CN)2 (0.8mmol) , 93.9mg), p-Chloroanisole (1.0 mmol, 140.6 mg) and acetonitrile (5.0 mL) were sequentially added in a 25.0 mL sealed tube, then directly put it into the oil bath at 60 °C, and heating was stopped after 6h, and cooled to room temperature, the reaction solution was directly filtered through a short silica gel column, washed with dichloromethane, concentrated and purified by silica gel column chromatography( given that the product is most easily pulled out, in order to avoid loss of sample mix, unless otherwise noted, both are wet method). Eluent: petroleum ether / ethyl acetate = 20:1, the product was 117.2 mg as a white solid, yield 88percent, and 1H NMR purity was greater than 98percent.General procedure: A mixture of the aryl halide (1 mmol), K
Computed Properties
Molecular Weight:145.16
XLogP3:1.2
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:1
Exact Mass:145.052763847
Monoisotopic Mass:145.052763847
Topological Polar Surface Area:40.9
Heavy Atom Count:11
Complexity:201
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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