2-(2-bromophenyl)-6-fluoro-4H-chromen-4-one

• ChemBase ID: 99097
• Molecular Formular: C15H8BrFO2
• Molecular Mass: 319.1252232
• Monoisotopic Mass: 317.96916972
• SMILES: o1c(cc(=O)c2c1ccc(c2)F)c1ccccc1Br
• Canonical SMILES: Fc1ccc2c(c1)c(=O)cc(o2)c1ccccc1Br
• InChI: InChI=1S/C15H8BrFO2/c16-12-4-2-1-3-10(12)15-8-13(18)11-7-9(17)5-6-14(11)19-15/h1-8H
• InChIKey: VHITWVCICYLLKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-bromophenyl)-6-fluoro-4H-chromen-4-one
• IUPAC Traditional name: 2-(2-bromophenyl)-6-fluorochromen-4-one
• Synonyms: 2'-Bromo-6-fluoroflavone

Database IDs

• MDL Number: MFCD03094380
• PubChem SID: 162085394
• PubChem CID: 2778580

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 14.953133
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8788397
• LogD (pH = 7.4): 3.8788397
• Log P: 3.8788397
• Molar Refractivity: 74.8104 cm^3
• Polarizability: 27.759598 Å^3
• Polar Surface Area: 26.3 Å^2

PROPERTIES

Safety Information

• Storage Warning: Irritant