1H-2-Benzopyran-1-One
[CAS# 491-31-6]

Identification

• Name: 1H-2-Benzopyran-1-One
• Synonyms: 1-Isochromenone; Isocoumarin; 1H-2-Benzopyran-1-One
• Molecular Formula: C₉H₆O₂
• Molecular Weight: 146.15
• CAS Registry Number: 491-31-6
• SMILES: C1=CC=CC2=C1C(OC=C2)=O
• InChI: 1S/C9H6O2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H
• InChIKey: IQZZFVDIZRWADY-UHFFFAOYSA-N

Properties

• Density: 1.248g/cm³ (Cal.)
• Boiling point: 262.066°C at 760 mmHg (Cal.)
• Flash point: 103.482°C (Cal.)

References

• (1): Andrew C. Tadd, Mark R. Fielding and Michael C. Willis. Palladium-catalyzed aryl halide carbonylation–intramolecular O-enolate acylation: efficient isocoumarin synthesis, including the synthesis of thunberginol A, Chem. Commun., 2009, , 6744.