7-hydroxy-3-phenyl-2-(trifluoromethyl)-4H-chromen-4-one

• ChemBase ID: 230159
• Molecular Formular: C16H9F3O3
• Molecular Mass: 306.2360696
• Monoisotopic Mass: 306.05037881
• SMILES: c1(c(c(=O)c2c(o1)cc(cc2)O)c1ccccc1)C(F)(F)F
• Canonical SMILES: Oc1ccc2c(c1)oc(c(c2=O)c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C16H9F3O3/c17-16(18,19)15-13(9-4-2-1-3-5-9)14(21)11-7-6-10(20)8-12(11)22-15/h1-8,20H
• InChIKey: IPYFSMBIYHJJOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-3-phenyl-2-(trifluoromethyl)-4H-chromen-4-one
• IUPAC Traditional name: 7-hydroxy-3-phenyl-2-(trifluoromethyl)chromen-4-one
• Synonyms: 7-Hydroxy-3-phenyl-2-trifluoromethyl-chromen-4-one

Database IDs

• CAS Number: 84858-65-1
• MDL Number: MFCD01085026
• PubChem SID: 164286069
• PubChem CID: 5346920

CALCULATED PROPERTIES

• Acid pKa: 6.432469
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7867346
• LogD (pH = 7.4): 2.8497248
• Log P: 3.834364
• Molar Refractivity: 74.2417 cm^3
• Polarizability: 26.99884 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%