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

• ChemBase ID: 262766
• Molecular Formular: C9H7BrO2
• Molecular Mass: 227.05468
• Monoisotopic Mass: 225.96294146
• SMILES: c12c(OCCC1=O)c(Br)ccc2
• Canonical SMILES: O=C1CCOc2c1cccc2Br
• InChI: InChI=1S/C9H7BrO2/c10-7-3-1-2-6-8(11)4-5-12-9(6)7/h1-3H,4-5H2
• InChIKey: RDFCRUZREBSOGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromo-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: 8-bromo-2,3-dihydro-1-benzopyran-4-one
• Synonyms: 8-bromo-3,4-dihydro-2H-1-benzopyran-4-one

Database IDs

• MDL Number: MFCD09744046
• PubChem SID: 164318676
• PubChem CID: 21073935

CALCULATED PROPERTIES

• Acid pKa: 14.299296
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0803165
• LogD (pH = 7.4): 2.0803163
• Log P: 2.0803165
• Molar Refractivity: 48.6871 cm^3
• Polarizability: 18.736256 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 64°C
• Hydrophobicity(logP): 2.622

Product Information

• Purity: 95%