7-bromo-3,4-dihydro-2H-1-benzopyran-3-one

• ChemBase ID: 802974
• Molecular Formular: C9H7BrO2
• Molecular Mass: 227.05468
• Monoisotopic Mass: 225.96294146
• SMILES: c1c(cc2OCC(=O)Cc2c1)Br
• Canonical SMILES: O=C1COc2c(C1)ccc(c2)Br
• InChI: InChI=1S/C9H7BrO2/c10-7-2-1-6-3-8(11)5-12-9(6)4-7/h1-2,4H,3,5H2
• InChIKey: HYTUXLBZBRFDRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-3,4-dihydro-2H-1-benzopyran-3-one
• IUPAC Traditional name: 7-bromo-2,4-dihydro-1-benzopyran-3-one
• Synonyms: 7-BROMO-2H-CHROMEN-3(4H)-ONE

Database IDs

• CAS Number: 944904-11-4

CALCULATED PROPERTIES

• Acid pKa: 13.204565
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.25303
• LogD (pH = 7.4): 2.2530293
• Log P: 2.25303
• Molar Refractivity: 48.4436 cm^3
• Polarizability: 18.744045 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%