methyl 3-oxo-2-(trifluoromethyl)butanoate

• ChemBase ID: 242744
• Molecular Formular: C6H7F3O3
• Molecular Mass: 184.1131896
• Monoisotopic Mass: 184.03472874
• SMILES: C(C(C(=O)OC)C(=O)C)(F)(F)F
• Canonical SMILES: COC(=O)C(C(F)(F)F)C(=O)C
• InChI: InChI=1S/C6H7F3O3/c1-3(10)4(5(11)12-2)6(7,8)9/h4H,1-2H3
• InChIKey: PXWIRYYZPASCQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-oxo-2-(trifluoromethyl)butanoate
• IUPAC Traditional name: methyl 3-oxo-2-(trifluoromethyl)butanoate
• Synonyms: methyl 3-oxo-2-(trifluoromethyl)butanoate

Database IDs

• MDL Number: MFCD21950419
• PubChem SID: 164298654
• PubChem CID: 13332033

CALCULATED PROPERTIES

• Acid pKa: 9.906389
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2851322
• LogD (pH = 7.4): 1.2838086
• Log P: 1.0518156
• Molar Refractivity: 32.815 cm^3
• Polarizability: 12.44781 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.497

Product Information

• Purity: 95%