3-(2-chloro-6-fluorophenyl)-7-hydroxy-2-methyl-4H-chromen-4-one

• ChemBase ID: 230063
• Molecular Formular: C16H10ClFO3
• Molecular Mass: 304.7002032
• Monoisotopic Mass: 304.03025008
• SMILES: c1(c(=O)c2c(oc1C)cc(cc2)O)c1c(F)cccc1Cl
• Canonical SMILES: Oc1ccc2c(c1)oc(c(c2=O)c1c(F)cccc1Cl)C
• InChI: InChI=1S/C16H10ClFO3/c1-8-14(15-11(17)3-2-4-12(15)18)16(20)10-6-5-9(19)7-13(10)21-8/h2-7,19H,1H3
• InChIKey: RFJXFLGJKBKPCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloro-6-fluorophenyl)-7-hydroxy-2-methyl-4H-chromen-4-one
• IUPAC Traditional name: 3-(2-chloro-6-fluorophenyl)-7-hydroxy-2-methylchromen-4-one
• Synonyms: 3-(2-Chloro-6-fluoro-phenyl)-7-hydroxy-2-methyl-chromen-4-one

Database IDs

• MDL Number: MFCD02714411
• PubChem SID: 164285973
• PubChem CID: 5670960

CALCULATED PROPERTIES

• Acid pKa: 6.4601703
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9379857
• LogD (pH = 7.4): 3.0213592
• Log P: 3.9828224
• Molar Refractivity: 78.5614 cm^3
• Polarizability: 29.30724 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220 - 222°C
• Hydrophobicity(logP): 3.515

Product Information

• Purity: 95%