2,2,2-trifluoro-1-(4-hydroxyphenyl)ethan-1-one

• ChemBase ID: 287559
• Molecular Formular: C8H5F3O2
• Molecular Mass: 190.1193096
• Monoisotopic Mass: 190.02416406
• SMILES: Oc1ccc(C(=O)C(F)(F)F)cc1
• Canonical SMILES: O=C(C(F)(F)F)c1ccc(cc1)O
• InChI: InChI=1S/C8H5F3O2/c9-8(10,11)7(13)5-1-3-6(12)4-2-5/h1-4,12H
• InChIKey: IFNQIRKICGIWKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-(4-hydroxyphenyl)ethan-1-one
• IUPAC Traditional name: 2,2,2-trifluoro-1-(4-hydroxyphenyl)ethanone
• Synonyms: 2,2,2-Trifluoro-1-(4-hydroxy-phenyl)-ethanone; 2,2,2-Trifluoro-1-(4-hydroxyphenyl)ethanone

Database IDs

• CAS Number: 1823-63-8
• MDL Number: MFCD09832168
• PubChem SID: 180673090
• PubChem CID: 11446818

CALCULATED PROPERTIES

• Acid pKa: 7.428609
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3546035
• LogD (pH = 7.4): 2.075535
• Log P: 2.3596566
• Molar Refractivity: 39.4519 cm^3
• Polarizability: 14.18857 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 96%