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

• ChemBase ID: 230166
• Molecular Formular: C16H8ClF3O3
• Molecular Mass: 340.6811296
• Monoisotopic Mass: 340.01140646
• SMILES: c1(c(oc2c(c1=O)ccc(c2)O)C(F)(F)F)c1c(Cl)cccc1
• Canonical SMILES: Oc1ccc2c(c1)oc(c(c2=O)c1ccccc1Cl)C(F)(F)F
• InChI: InChI=1S/C16H8ClF3O3/c17-11-4-2-1-3-9(11)13-14(22)10-6-5-8(21)7-12(10)23-15(13)16(18,19)20/h1-7,21H
• InChIKey: NVWFOLBTOQENGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01848894
• PubChem SID: 164286076
• PubChem CID: 5397219

CALCULATED PROPERTIES

• Acid pKa: 6.4292116
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.39044
• LogD (pH = 7.4): 3.4510415
• Log P: 4.438409
• Molar Refractivity: 79.0465 cm^3
• Polarizability: 28.97489 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%