1,1,1-trifluorohexane-2,4-dione

• ChemBase ID: 97162
• Molecular Formular: C6H7F3O2
• Molecular Mass: 168.1137896
• Monoisotopic Mass: 168.03981412
• SMILES: FC(C(=O)CC(=O)CC)(F)F
• Canonical SMILES: CCC(=O)CC(=O)C(F)(F)F
• InChI: InChI=1S/C6H7F3O2/c1-2-4(10)3-5(11)6(7,8)9/h2-3H2,1H3
• InChIKey: SBRYTXXHTKCMFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluorohexane-2,4-dione
• IUPAC Traditional name: 1,1,1-trifluorohexane-2,4-dione
• Synonyms: 1-(Trifluoroacetyl)butan-2-one; 2,4-Dioxo-1,1,1-trifluorohexane; 1,1,1-Trifluorohexane-2,4-dione

Database IDs

• CAS Number: 400-54-4
• MDL Number: MFCD00051306
• PubChem SID: 162083775
• PubChem CID: 67864

CALCULATED PROPERTIES

• Acid pKa: 4.6473665
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2533275
• LogD (pH = 7.4): -0.45559466
• Log P: 2.1609983
• Molar Refractivity: 31.7271 cm^3
• Polarizability: 11.632205 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 125°C
• Flash Point: 28°C

Safety Information

• Storage Warning: Flammable/Harmful/Irritant