3-Fluoro-1,2-benzenedicarbonitrile
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3-Fluoro-1,2-benzenedicarbonitrile
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CAS No:
65610-13-1
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Formula:
C8H3FN2
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Chemical Name:
3-Fluoro-1,2-benzenedicarbonitrile
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Synonyms:
1,2-Benzenedicarbonitrile,3-fluoro-;3-Fluoro-1,2-benzenedicarbonitrile;3-Fluorophthalonitrile;1,2-Dicyano-3-fluorobenzene
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CAS No:
3-Fluoro-1,2-benzenedicarbonitrile Use and Manufacturing
A mixture of 3-fiuoro-l, 2-cyanobenzene (2.49g), glycine ethyl ester hydrochloride(2.49g) and potassium carbonate (5.18g) in acetonitrile (25mL) was heated to reflux for24 hours. After cooling, the reaction mixture was extracted into dichloromethane, washedwith water, dried (MgSCU) and the solvent removed hi vacuo to yield crude productwhich was purified using flash chromatography to yield (2, 3-dicyano-phenylamino)-acetic acid ethyl ester (840mg).A mixture of (2, 3-dicyano-phenylamino)-acetic acid ethyl ester (453mg), triethylamine(0.24mL), di-tert-butyl dicarbonate (447mg) and 4-ditnethylaminopyridine (20mg) wasstirred in dichloromethane (5mL) at room temperature overnight. The reaction mixturewas then extracted into dichloromethane, washed with water, dried (MgSO4) and thesolvent removed in vacuo to yield crude product which was purified using flashchromatography to yield the title compound (606mg).1.46 g (10.0 mmol) of 1 , 2-dicyano-3-fluoro-benzene, 2.07 g (10.0 mmol) of 6H- benzimidazolo[1 , 2-a]benzimidazole and 2.12 g (10.0 mmol) of tripotassium phosphate in 50 ml of DMF are stirred for 24 h at 120 °C. The reaction mixture is cooled at room temperature and added water, then the precipitate is filterted off. Gradient column chromatography on silica gel with dichloromethane/ethyl acetate (dichloromethane100percent, 9/1 , 4/1 ) gives the product. Yield 3.10 g (93 percent). 1H NMR (400 MHz, CDCI3): delta 8.20 (dd, 1 H); 8.05 - 7.96 (m, 2H); 7.90 (dd, 2H); 7.79 (dd, 1 H); 7.49 (td, 1 H); 7.46 - 7.36 (m, 3H); 7.32 - 7.26 (m, 1 H).
Computed Properties
Molecular Weight:146.12
XLogP3:1.5
Hydrogen Bond Acceptor Count:3
Exact Mass:146.02802627
Monoisotopic Mass:146.02802627
Topological Polar Surface Area:47.6
Heavy Atom Count:11
Complexity:231
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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3-Fluoro-1,2-benzenedicarbonitrile
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