1-[4-(trifluoromethyl)phenyl]propane-1,2-dione

• ChemBase ID: 10154
• Molecular Formular: C10H7F3O2
• Molecular Mass: 216.1565896
• Monoisotopic Mass: 216.03981412
• SMILES: c1c(ccc(c1)C(=O)C(=O)C)C(F)(F)F
• Canonical SMILES: O=C(c1ccc(cc1)C(F)(F)F)C(=O)C
• InChI: InChI=1S/C10H7F3O2/c1-6(14)9(15)7-2-4-8(5-3-7)10(11,12)13/h2-5H,1H3
• InChIKey: FAKCECCBNBDCNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(trifluoromethyl)phenyl]propane-1,2-dione
• IUPAC Traditional name: 1-[4-(trifluoromethyl)phenyl]propane-1,2-dione
• Synonyms: 1-(4-Trifluoromethylphenyl)-1,2-propandione; 1-[4-(Trifluoromethyl)phenyl]propane-1,2-dione 97%

Database IDs

• CAS Number: 10557-13-8
• MDL Number: MFCD01941310
• PubChem SID: 160973461
• PubChem CID: 2777681

CALCULATED PROPERTIES

• Acid pKa: 16.920328
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6979616
• LogD (pH = 7.4): 2.6979616
• Log P: 2.6979616
• Molar Refractivity: 47.7805 cm^3
• Polarizability: 17.231993 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 30-32°C
• Boiling Point: 70°C/0.2mm

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false