methyl 3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate

• ChemBase ID: 10203
• Molecular Formular: C11H9F3O3
• Molecular Mass: 246.1825696
• Monoisotopic Mass: 246.05037881
• SMILES: c1ccc(c(c1)C(=O)CC(=O)OC)C(F)(F)F
• Canonical SMILES: COC(=O)CC(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C11H9F3O3/c1-17-10(16)6-9(15)7-4-2-3-5-8(7)11(12,13)14/h2-5H,6H2,1H3
• InChIKey: CPAGQMQGVDEFOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate
• IUPAC Traditional name: methyl 3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate
• Synonyms: Methyl 2-(trifluoromethyl)benzoylacetate

Database IDs

• CAS Number: 212755-77-6
• MDL Number: MFCD00216523
• PubChem SID: 160973510
• PubChem CID: 735879

CALCULATED PROPERTIES

• Acid pKa: 7.425066
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4417374
• LogD (pH = 7.4): 2.158455
• Log P: 2.4468644
• Molar Refractivity: 53.5477 cm^3
• Polarizability: 19.815174 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 98-105°C/0.41mm; 98-105°C/0.5mm

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false