2,2,3,3,3-pentafluoro-1-phenylpropan-1-one

• ChemBase ID: 9611
• Molecular Formular: C9H5F5O
• Molecular Mass: 224.127416
• Monoisotopic Mass: 224.02605588
• SMILES: c1cccc(c1)C(=O)C(C(F)(F)F)(F)F
• Canonical SMILES: O=C(C(C(F)(F)F)(F)F)c1ccccc1
• InChI: InChI=1S/C9H5F5O/c10-8(11,9(12,13)14)7(15)6-4-2-1-3-5-6/h1-5H
• InChIKey: VUBUXALTYMBEQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,3,3-pentafluoro-1-phenylpropan-1-one
• IUPAC Traditional name: 2,2,3,3,3-pentafluoro-1-phenylpropan-1-one
• Synonyms: Pentafluoroethyl phenyl ketone; 2,2,3,3,3-Pentafluoro-1-phenylpropan-1-one; 2,2,3,3,3-Pentafluoropropiophenone 97%

Database IDs

• CAS Number: 394-52-5
• MDL Number: MFCD00018062
• PubChem SID: 160972918
• PubChem CID: 238418

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3638647
• LogD (pH = 7.4): 3.3638647
• Log P: 3.3638647
• Molar Refractivity: 42.139 cm^3
• Polarizability: 15.164505 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 160-161°C; 76-78°C/29mm
• Flash Point: 63°C
• Density: 1.372
• Refractive Index: 1.4245

Safety Information

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

Product Information

• Purity: 97%