1-[3-(trifluoromethyl)phenyl]propane-1,2-dione

• ChemBase ID: 10071
• Molecular Formular: C10H7F3O2
• Molecular Mass: 216.1565896
• Monoisotopic Mass: 216.03981412
• SMILES: c1cc(cc(c1)C(=O)C(=O)C)C(F)(F)F
• Canonical SMILES: CC(=O)C(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C10H7F3O2/c1-6(14)9(15)7-3-2-4-8(5-7)10(11,12)13/h2-5H,1H3
• InChIKey: NAUVRZPTOJDWNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(trifluoromethyl)phenyl]propane-1,2-dione
• IUPAC Traditional name: 1-[3-(trifluoromethyl)phenyl]propane-1,2-dione
• Synonyms: 1-(3-Trifluoromethylphenyl)-1,2-propandione; 1-[3-(Trifluoromethyl)phenyl]propane-1,2-dione; 2-Oxo-3'-(trifluoromethyl)propiophenone

Database IDs

• CAS Number: 10557-15-0
• MDL Number: MFCD01941304
• PubChem SID: 160973378
• PubChem CID: 2777678

CALCULATED PROPERTIES

• Acid pKa: 16.909964
• 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: 17.232126 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 25-26°C
• Boiling Point: 80°C/0.07mm; 80°C/0.1mm

Safety Information

• Storage Warning: Harmful/Irritant
• TSCA Listed: false