2-(3-bromophenyl)-6-fluoro-4H-chromen-4-one

• ChemBase ID: 99098
• Molecular Formular: C15H8BrFO2
• Molecular Mass: 319.1252232
• Monoisotopic Mass: 317.96916972
• SMILES: o1c(cc(=O)c2c1ccc(c2)F)c1cccc(c1)Br
• Canonical SMILES: Fc1ccc2c(c1)c(=O)cc(o2)c1cccc(c1)Br
• InChI: InChI=1S/C15H8BrFO2/c16-10-3-1-2-9(6-10)15-8-13(18)12-7-11(17)4-5-14(12)19-15/h1-8H
• InChIKey: VMNYVCMDPUOQEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromophenyl)-6-fluoro-4H-chromen-4-one
• IUPAC Traditional name: 2-(3-bromophenyl)-6-fluorochromen-4-one
• Synonyms: 3'-Bromo-6-fluoroflavone

Database IDs

• MDL Number: MFCD03094381
• PubChem SID: 162085395
• PubChem CID: 2778581

CALCULATED PROPERTIES

• Acid pKa: 15.25531
• 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: 27.75704 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant