6-(bromomethyl)-2-(4-fluorophenyl)-3-hydroxy-4H-chromen-4-one

• ChemBase ID: 115345
• Molecular Formular: C16H10BrFO3
• Molecular Mass: 349.1512032
• Monoisotopic Mass: 347.9797344
• SMILES: c1(c(oc2c(c1=O)cc(cc2)CBr)c1ccc(cc1)F)O
• Canonical SMILES: BrCc1ccc2c(c1)c(=O)c(c(o2)c1ccc(cc1)F)O
• InChI: InChI=1S/C16H10BrFO3/c17-8-9-1-6-13-12(7-9)14(19)15(20)16(21-13)10-2-4-11(18)5-3-10/h1-7,20H,8H2
• InChIKey: ACKJNRSKPPPRJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(bromomethyl)-2-(4-fluorophenyl)-3-hydroxy-4H-chromen-4-one
• IUPAC Traditional name: 6-(bromomethyl)-2-(4-fluorophenyl)-3-hydroxychromen-4-one
• Synonyms: 6-(Bromomethyl)-2-(4-fluorophenyl)-3-hydroxy-4H-chromen-4-one

Database IDs

• MDL Number: MFCD11986473
• PubChem SID: 162101264
• PubChem CID: 33676967

CALCULATED PROPERTIES

• Acid pKa: 8.661953
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6357012
• LogD (pH = 7.4): 3.612875
• Log P: 3.6360002
• Molar Refractivity: 82.0054 cm^3
• Polarizability: 30.166473 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.279

Product Information

• Purity: 95+%