4-(3-fluoro-4-hydroxyphenyl)butan-2-one

• ChemBase ID: 269699
• Molecular Formular: C10H11FO2
• Molecular Mass: 182.1915432
• Monoisotopic Mass: 182.07430781
• SMILES: c1(c(ccc(c1)CCC(=O)C)O)F
• Canonical SMILES: CC(=O)CCc1ccc(c(c1)F)O
• InChI: InChI=1S/C10H11FO2/c1-7(12)2-3-8-4-5-10(13)9(11)6-8/h4-6,13H,2-3H2,1H3
• InChIKey: QVMDFUMFKKJMDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-fluoro-4-hydroxyphenyl)butan-2-one
• IUPAC Traditional name: 4-(3-fluoro-4-hydroxyphenyl)butan-2-one
• Synonyms: 4-(3-fluoro-4-hydroxyphenyl)butan-2-one

Database IDs

• MDL Number: MFCD16990678
• PubChem SID: 164325609
• PubChem CID: 10678989

CALCULATED PROPERTIES

• Acid pKa: 8.4149475
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.223801
• LogD (pH = 7.4): 2.1845841
• Log P: 2.224325
• Molar Refractivity: 47.715 cm^3
• Polarizability: 18.057943 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90°C
• Hydrophobicity(logP): 1.462

Product Information

• Purity: 95%