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HomeProduct name list2-Fluoro-5-((3-oxoisobenzofuran-1(3H)-ylidene)methyl)benzonitrile

2-Fluoro-5-((3-oxoisobenzofuran-1(3H)-ylidene)methyl)benzonitrile

2-Fluoro-5-((3-oxoisobenzofuran-1(3H)-ylidene)methyl)benzonitrile Structural

What is 2-Fluoro-5-((3-oxoisobenzofuran-1(3H)-ylidene)methyl)benzonitrile?

Chemical properties

White Solid

The Uses of 2-Fluoro-5-((3-oxoisobenzofuran-1(3H)-ylidene)methyl)benzonitrile

Intermediate in the preparation of poly (ADP-ribose) polymerase (PARP) inhibitors.

Synthesis

(3-oxo-1,3-dihydroisobenzofuran-1-yl)phosphonic acid (5.00 g, 0.021 mol) in tetrahydrofuran (30 mL) was added to a 150 mL round-bottom flask. To this solution, triethylamine(5.6 mL, 0.042 mol) was added. 2-Fluoro-5-formyl benzonitrile( 3.08 g, 0.021 mol) was dissolved in tetrahydrofuran into another round-bottom flask, followed by adding triethylamine (2.9 mL, 0.021 mol) and stirring evenly. Then the reaction fluids in the two flasks were mixed and reacted at room temperature for 12 h. The product was concentrated under reduced pressure and 50 mL of water was added. The suspension was stirred for 30 min until the solids were not precipitated. Finally, filtration was performed, and the filter cake was collected and dried to obtain 2-Fluoro-5-[(3-oxo-1(3H)-isobenzofuranylidene)methyl]-benzonitrile(5.41 g, 97%).
2-Fluoro-5-[(3-oxo-1(3H)-isobenzofuranylidene)methyl]-benzonitrile

Properties of 2-Fluoro-5-((3-oxoisobenzofuran-1(3H)-ylidene)methyl)benzonitrile

Boiling point: 430.1±45.0 °C(Predicted)
Density  1.38
storage temp.  Sealed in dry,Room Temperature
solubility  Dichloromethane, Tetrahydrofuran
form  Solid
color  White
InChI InChI=1S/C16H8FNO2/c17-14-6-5-10(7-11(14)9-18)8-15-12-3-1-2-4-13(12)16(19)20-15/h1-8H

Safety information for 2-Fluoro-5-((3-oxoisobenzofuran-1(3H)-ylidene)methyl)benzonitrile

Signal word Warning
Pictogram(s)
ghs
Exclamation Mark
Irritant
GHS07
GHS Hazard Statements H302:Acute toxicity,oral
H315:Skin corrosion/irritation
H319:Serious eye damage/eye irritation
H332:Acute toxicity,inhalation
H335:Specific target organ toxicity, single exposure;Respiratory tract irritation
Precautionary Statement Codes P261:Avoid breathing dust/fume/gas/mist/vapours/spray.
P280:Wear protective gloves/protective clothing/eye protection/face protection.
P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing.

Computed Descriptors for 2-Fluoro-5-((3-oxoisobenzofuran-1(3H)-ylidene)methyl)benzonitrile

InChIKey MMPHWTMMVPBHRZ-UHFFFAOYSA-N
SMILES C(#N)C1=CC(C=C2C3=C(C=CC=C3)C(=O)O2)=CC=C1F

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