methyl 4,4,5,5,5-pentafluoro-3-oxopentanoate

• ChemBase ID: 98203
• Molecular Formular: C6H5F5O3
• Molecular Mass: 220.094116
• Monoisotopic Mass: 220.01588512
• SMILES: FC(F)(F)C(F)(F)C(=O)CC(=O)OC
• Canonical SMILES: COC(=O)CC(=O)C(C(F)(F)F)(F)F
• InChI: InChI=1S/C6H5F5O3/c1-14-4(13)2-3(12)5(7,8)6(9,10)11/h2H2,1H3
• InChIKey: FGGMNRZYEBHEIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4,4,5,5,5-pentafluoro-3-oxopentanoate
• IUPAC Traditional name: methyl 4,4,5,5,5-pentafluoro-3-oxopentanoate
• Synonyms: Methyl pentafluoropropionylacetate 95%

Database IDs

• CAS Number: 104857-88-7
• MDL Number: MFCD00041000
• PubChem SID: 162084656
• PubChem CID: 145420

CALCULATED PROPERTIES

• Acid pKa: 6.6444383
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.947318
• LogD (pH = 7.4): 1.1531813
• Log P: 1.9773737
• Molar Refractivity: 32.9862 cm^3
• Polarizability: 12.546765 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 124-126°C

Safety Information

• Storage Warning: Flammable