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

CAS NO.：763114-25-6
Empirical Formula: C16H8FNO2
Molecular Weight: 265.24
MDL number: MFCD13181869
SAFETY DATA SHEET (SDS)
Update Date: 2025-08-28 17:34:51

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%).

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)	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.