4-(4-fluorobenzoyl)phenol

• ChemBase ID: 11942
• Molecular Formular: C13H9FO2
• Molecular Mass: 216.2077632
• Monoisotopic Mass: 216.05865775
• SMILES: O=C(c1ccc(cc1)F)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)C(=O)c1ccc(cc1)F
• InChI: InChI=1S/C13H9FO2/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8,15H
• InChIKey: HLRVUOFDBXRZBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-fluorobenzoyl)phenol
• IUPAC Traditional name: 4-(4-fluorobenzoyl)phenol
• Synonyms: 4-Fluoro-4'-hydroxybenzophenone; 4-Fluoro-4′-hydroxybenzophenone; 4-氟-4'-羟基二苯甲酮

Database IDs

• CAS Number: 25913-05-7
• EC Number: 247-340-8
• MDL Number: MFCD00011484
• PubChem SID: 24856574; 160975249
• PubChem CID: 117666

CALCULATED PROPERTIES

• Acid pKa: 7.848926
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2698078
• LogD (pH = 7.4): 3.1405847
• Log P: 3.2717354
• Molar Refractivity: 58.8308 cm^3
• Polarizability: 22.234798 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164-167 °C(lit.); 164-167°C; 168°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 98%
• Linear Formula: FC6H4COC6H4OH

DETAILS

Sigma Aldrich - 274224

Packaging
50 g in poly bottle