3-Bromo-4H-1-Benzopyran-4-One
[CAS# 49619-82-1]

Identification

• Classification: Pharmaceutical intermediate >> Heterocyclic compound intermediate >> Pyran compound
• Name: 3-Bromo-4H-1-Benzopyran-4-One
• Synonyms: 3-Bromo-4-Chromenone; 3-Bromochromone; 513105_Aldrich
• Molecular Formula: C₉H₅BrO₂
• Molecular Weight: 225.04
• CAS Registry Number: 49619-82-1
• SMILES: C1=CC=CC2=C1C(C(=CO2)Br)=O
• InChI: 1S/C9H5BrO2/c10-7-5-12-8-4-2-1-3-6(8)9(7)11/h1-5H
• InChIKey: IQIGYNPOESZBDJ-UHFFFAOYSA-N

Properties

• Density: 1.7±0.1g/cm³ (Cal.)
• Melting point: 94-98°C (Expl.)
• Boiling point: 269.5±40.0°C at 760 mmHg (Cal.)
• Flash point: 116.8±27.3°C (Cal.)

Safety Data

• Safety Code: S26;S37
• Risk Code: R36/37/38
• Hazard Symbol: X
• Safety Description: WARNING: Irritates lungs, eyes, skin

References

• (1): Fumihiro Ito, Misako Iwasaki, Toshiko Watanabe, Tsutomu Ishikawa and Yoshihiro Higuchi. The first total synthesis of kwakhurin, a characteristic component of a rejuvenating plant, “kwao keur?: toward an efficient synthetic route to phytoestrogenic isoflavones, Org. Biomol. Chem., 2005, 3, 674.