4,4,4-trifluoro-1-(4-fluorophenyl)butane-1,3-dione

• ChemBase ID: 34971
• Molecular Formular: C10H6F4O2
• Molecular Mass: 234.1470528
• Monoisotopic Mass: 234.03039231
• SMILES: C(C(=O)CC(=O)c1ccc(cc1)F)(F)(F)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)CC(=O)C(F)(F)F
• InChI: InChI=1S/C10H6F4O2/c11-7-3-1-6(2-4-7)8(15)5-9(16)10(12,13)14/h1-4H,5H2
• InChIKey: KEZLARPKXOHKJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,4-trifluoro-1-(4-fluorophenyl)butane-1,3-dione
• IUPAC Traditional name: 4,4,4-trifluoro-1-(4-fluorophenyl)butane-1,3-dione
• Synonyms: 4,4,4-Trifluoro-1-(4-fluorophenyl)butane-1,3-dione; 3-(4-Fluorobenzoyl)-1,1,1-trifluoroacetone; 3-(4-氟苯甲酰基)-1,1,1-三氟丙酮

Database IDs

• CAS Number: 582-65-0
• MDL Number: MFCD03419766
• PubChem SID: 160998278
• PubChem CID: 2771476

CALCULATED PROPERTIES

• Acid pKa: 7.472836
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0231822
• LogD (pH = 7.4): 2.761881
• Log P: 3.027778
• Molar Refractivity: 47.5826 cm^3
• Polarizability: 17.157269 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40-44°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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: 97%