4-(2-fluorobenzoyl)phenol

• ChemBase ID: 93733
• Molecular Formular: C13H9FO2
• Molecular Mass: 216.2077632
• Monoisotopic Mass: 216.05865775
• SMILES: Oc1ccc(cc1)C(=O)c1ccccc1F
• Canonical SMILES: Oc1ccc(cc1)C(=O)c1ccccc1F
• InChI: InChI=1S/C13H9FO2/c14-12-4-2-1-3-11(12)13(16)9-5-7-10(15)8-6-9/h1-8,15H
• InChIKey: FHFDJJWFCDGBEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-fluorobenzoyl)phenol
• IUPAC Traditional name: 4-(2-fluorobenzoyl)phenol
• Synonyms: 2-Fluoro-4'-hydroxybenzophenone; 4-(2-Fluorobenzoyl)phenol; 2-Fluoro-4'-hydroxybenzophenone; 2-氟-4'-羟基苯甲苯酮

Database IDs

• CAS Number: 101969-75-9
• EC Number: 000-000-0
• MDL Number: MFCD01075694
• PubChem SID: 162080399
• PubChem CID: 2783235

CALCULATED PROPERTIES

• Acid pKa: 7.7979407
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2695684
• LogD (pH = 7.4): 3.1267529
• Log P: 3.2717354
• Molar Refractivity: 58.8308 cm^3
• Polarizability: 22.236475 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115-118°C; 115-118°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%