1-(4-fluorophenyl)-2-hydroxyethan-1-one

• ChemBase ID: 39910
• Molecular Formular: C8H7FO2
• Molecular Mass: 154.1383832
• Monoisotopic Mass: 154.04300768
• SMILES: C(=O)(c1ccc(cc1)F)CO
• Canonical SMILES: OCC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C8H7FO2/c9-7-3-1-6(2-4-7)8(11)5-10/h1-4,10H,5H2
• InChIKey: CCNZMIDUTPQMIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-2-hydroxyethan-1-one
• IUPAC Traditional name: 1-(4-fluorophenyl)-2-hydroxyethanone
• Synonyms: 1-(4-Fluorophenyl)-2-hydroxy-1-ethanone; 1-(4-Fluorophenyl)-2-hydroxyethan-1-one; 4'-Fluoro-2-hydroxyacetophenone 95%

Database IDs

• CAS Number: 403-31-6
• MDL Number: MFCD02679035
• PubChem SID: 161003217
• PubChem CID: 2810715

CALCULATED PROPERTIES

• Acid pKa: 13.798131
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8563472
• LogD (pH = 7.4): 0.856347
• Log P: 0.8563472
• Molar Refractivity: 38.3794 cm^3
• Polarizability: 14.400062 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 117 °C; 113-117°C
• Flash Point: >110°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%