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

2-Fluoro-5-((3-oxoisobenzofuran-1(3H)-ylidene)methyl)benzonitrile Structure
CAS No.
763114-25-6
Chemical Name:
2-Fluoro-5-((3-oxoisobenzofuran-1(3H)-ylidene)methyl)benzonitrile
Synonyms
(Z)-2-fluoro-5-((3-oxoisobenzofuran-1(3H)-ylidene)Methyl)benzonitrile;2-Fluoro-5-(3-oxo-3H-isobenzofuran-1-ylidenemethyl)-benzonitrile;2-fluoro-5-((3-oxoisobenzofuran-1(3H)-ylidene)Methyl)benzonitrile;2-fluoro-5-[(Z)-(3-oxo-2-benzofuran-1-ylidene)methyl]benzonitrile;Olaparib Impurity 76;2-Fluoro-5-[(3-oxo-1(3H)-isobenzofuranylidene)meth;2-Fluoro-5-[(3-oxo-1(3H)-isobenzofuranylidene)methyl]benzoni...;2-Fluoro-5-[(3-oxo-1(3H)-isobenzofuranylidene)methyl]-benzonitrile;Benzonitrile, 2-fluoro-5-[(3-oxo-1(3H)-isobenzofuranylidene)methyl]-;(E)-2-fluoro-5-((3-oxoisobenzofuran-1(3H)-ylidene)methyl)benzonitrile
CBNumber:
CB52506451
Molecular Formula:
C16H8FNO2
Molecular Weight:
265.24
MOL File:
763114-25-6.mol
Modify Date:
2024/1/16 18:38:52

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

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

SAFETY

Risk and Safety Statements

Symbol(GHS) 
GHS07
Signal word  Warning
Hazard statements  H302-H315-H319-H332-H335
Precautionary statements  P261-P280-P305+P351+P338
HS Code  2932990090

2-Fluoro-5-((3-oxoisobenzofuran-1(3H)-ylidene)methyl)benzonitrile Chemical Properties,Uses,Production

Chemical Properties

White Solid

Uses

2-Fluoro-5-[(3-oxo-1(3H)-isobenzofuranylidene)methyl]-benzonitrile is intermediate in the preparation of poly (ADP-ribose) polymerase (PARP) inhibitors. Olaparib intermediate.

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

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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 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 Benzonitrile, 2-fluoro-5-[(3-oxo-1(3H)-isobenzofuranylidene)methyl]- 2-Fluoro-5-[(3-oxo-1(3H)-isobenzofuranylidene)meth 2-Fluoro-5-[(3-oxo-1(3H)-isobenzofuranylidene)methyl]benzoni... 2-fluoro-5-[(3-oxo-1,3-dihydro-2-benzofuran-1-ylidene)methyl]benzonitrile C16H8FNO2 2-Fluoro-5-[(3-oxo-1(3H)-isobenzofuranylidene)methyl]-benzonitrile 763114-25-6 Olaparib Impurity 76 2- Fluoro-5-[(3-oxo-1(3H)-isobenzo-furanylidene)-methyI]I- benzonitrile 763114-25-6 C16H8FNO2 trebectedin 1