3,3,4,4,4-pentafluorobutan-2-one

• ChemBase ID: 12054
• Molecular Formular: C4H3F5O
• Molecular Mass: 162.058036
• Monoisotopic Mass: 162.01040582
• SMILES: CC(=O)C(C(F)(F)F)(F)F
• Canonical SMILES: CC(=O)C(C(F)(F)F)(F)F
• InChI: InChI=1S/C4H3F5O/c1-2(10)3(5,6)4(7,8)9/h1H3
• InChIKey: ZHJANTJICQVKOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,4,4,4-pentafluorobutan-2-one
• IUPAC Traditional name: 3,3,4,4,4-pentafluorobutan-2-one
• Synonyms: 3,3,4,4,4-Pentafluorobutan-2-one; Methylpentafluoroethyl ketone; 3,3,4,4,4-Pentafluorobutan-2-one 97%

Database IDs

• CAS Number: 374-41-4
• MDL Number: MFCD03094116
• PubChem SID: 160975361
• PubChem CID: 238389

CALCULATED PROPERTIES

• Acid pKa: 14.145841
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9392512
• LogD (pH = 7.4): 1.9392511
• Log P: 1.9392512
• Molar Refractivity: 21.873 cm^3
• Polarizability: 8.088829 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 41.9°C; 42°C
• Density: 1.284
• Hydrophobicity(logP): 2.496

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 97%

DETAILS

Apollo Scientific Ltd - PC1288

Solubility in water 7.2% Surface tension 14.2 dynes/cm