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

• ChemBase ID: 230153
• Molecular Formular: C16H8ClF3O4
• Molecular Mass: 356.6805296
• Monoisotopic Mass: 356.00632108
• SMILES: c1(c(c(=O)c2c(o1)cc(cc2)O)Oc1ccc(Cl)cc1)C(F)(F)F
• Canonical SMILES: Clc1ccc(cc1)Oc1c(=O)c2ccc(cc2oc1C(F)(F)F)O
• InChI: InChI=1S/C16H8ClF3O4/c17-8-1-4-10(5-2-8)23-14-13(22)11-6-3-9(21)7-12(11)24-15(14)16(18,19)20/h1-7,21H
• InChIKey: XXHVBLOKVVBUIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00382307
• PubChem SID: 164286063
• PubChem CID: 5450718

CALCULATED PROPERTIES

• Acid pKa: 6.285776
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.261993
• LogD (pH = 7.4): 3.2196836
• Log P: 4.327349
• Molar Refractivity: 80.8217 cm^3
• Polarizability: 29.65844 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%