2-Fluoro-5-[(3-oxo-1(3H)-isobenzofuranylidene)methyl]-benzonitrile
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![2-Fluoro-5-[(3-oxo-1(3H)-isobenzofuranylidene)methyl]-benzonitrile structure](https://file.echemi.com/fileManage/upload/canonicalSmiles/20220811/ca2ac4e73d834a40a9685545766574e6.png "2-Fluoro-5-[(3-oxo-1(3H)-isobenzofuranylidene)methyl]-benzonitrile")
2-Fluoro-5-[(3-oxo-1(3H)-isobenzofuranylidene)methyl]-benzonitrile
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CAS No:
763114-25-6
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Formula:
C16H8FNO2
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Chemical Name:
2-Fluoro-5-[(3-oxo-1(3H)-isobenzofuranylidene)methyl]-benzonitrile
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Synonyms:
2-Fluoro-5-[(3-oxo-1(3H)-isobenzofuranylidene)methyl]-benzonitrile;(Z)-2-fluoro-5-((3-oxoisobenzofuran-1(3H)-ylidene)Methyl)benzonitrile;2-fluoro-5-((3-oxoisobenzofuran-1(3H)-ylidene)Methyl)benzonitrile;2-Fluoro-5-(3-oxo-3H-isobenzofuran-1-ylidenemethyl)-benzonitrile;Benzonitrile, 2-fluoro-5-[(3-oxo-1(3H)-isobenzofuranylidene)methyl]-;2-fluoro-5-(3-oxo-1,3-dihydroisobenzofuranylidene methyl)benzonitrile;(E)-2-fluoro-5-((3-oxoisobenzofuran-1(3H)-ylidene)methyl)benzonitrile;2-fluoro-5-[(Z)-(3-oxo-2-benzofuran-1-ylidene)methyl]benzonitrile
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CAS No:
2-Fluoro-5-[(3-oxo-1(3H)-isobenzofuranylidene)methyl]-benzonitrile Basic Attributes
265.2386232
265.053894
DTXSID90704560
2932209090
2-Fluoro-5-[(3-oxo-1(3H)-isobenzofuranylidene)methyl]-benzonitrile Use and Manufacturing
20 g (82.6 mmol) of the solid obtained in the step S1, 12.3 g (82.6 mmol) of 3-cyano-4-fluorobenzaldehyde and 200 mL of dichloromethane were added to a three-necked bottle, and the mixture was cooled to 6 ° C, and then added dropwise. 9.2 g (91.1 mmol) of triethylamine at room temperature4h, the reaction was monitored by thin layer chromatography, the reaction solution was concentrated to dryness, and the mixture was pulverized with 200 mL of water, filtered, dried, and then pulverized with methyl tert-butyl ether to obtain a white solid 18.4 g, yield 89.5percent, NMR results of the white solid :Preparation of 2-fluoro-5-((3-oxoisobenzofuran-1(3H)-ylidene)methyl)benzonitrile To a solution of sodium methoxide (61.8 g, 1.14 mol) in anhydrous methanol (1 L) was slowly added dimethyl phosphite (97 mL, 1.06 mol) under ice bath. The temperature of the reaction system was kept below 5 ° C and 2-carboxybenzaldehyde (135 g, 0.9 mol) was slowly added dropwise over 20 minutes. The above reaction system gradually rose to room temperature and methanesulfonic acid (81.6 mL, 1.26 mol) was gradually added dropwise over half an hour. After removal of the solvent under reduced pressure, the residue was diluted with water (600 mL) and extracted three times with dichloromethane (500 mL). The organic phases were combined and extracted twice with water (100 mL) and the organic phase was dried over anhydrous magnesium sulfate. The solvent was removed under reduced pressure to give a pale yellow solid compound 3-oxo-1, 3-dihydrobenzofuran-1-yl phosphite, without purification directly into the next step. The compound which has been subjected to the step-down reaction without purification is dissolved 3-oxo-1, 3-dihydrobenzofuran-1-yl phosphite (35 g, 0.14 mol) in tetrahydrofuran (330 mL) was added 2-fluoro-5-formylbenzonitrile G, 0.14 mol), system cooling to 15 , triethylamine (19.5 mL, 0.14 mol) was slowly added dropwise over 30 minutes. The above reaction system gradually rose to room temperature, the solvent was removed under reduced pressure, The residue was beaten with water (250 mL) filtration gave a white solid compound f: 2-fluoro-4-((3-oxoisobenzofuran-1(3H)-ylidene)methyl)phenyl cyanide (37.2 g, yield 96percent).
Intermediate in the preparation of poly (ADP-ribose) polymerase (PARP) inhibitors.
Computed Properties
Molecular Weight:265.24
XLogP3:3.3
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:1
Exact Mass:265.05390666
Monoisotopic Mass:265.05390666
Topological Polar Surface Area:50.1
Heavy Atom Count:20
Complexity:478
Defined Bond Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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2-Fluoro-5-[(3-oxo-1(3H)-isobenzofuranylidene)methyl]-benzonitrile
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