4,4,4-trifluoro-1-phenylbutane-1,3-dione

• ChemBase ID: 6465
• Molecular Formular: C10H7F3O2
• Molecular Mass: 216.1565896
• Monoisotopic Mass: 216.03981412
• SMILES: O=C(CC(=O)c1ccccc1)C(F)(F)F
• Canonical SMILES: O=C(c1ccccc1)CC(=O)C(F)(F)F
• InChI: InChI=1S/C10H7F3O2/c11-10(12,13)9(15)6-8(14)7-4-2-1-3-5-7/h1-5H,6H2
• InChIKey: VVXLFFIFNVKFBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,4-trifluoro-1-phenylbutane-1,3-dione
• IUPAC Traditional name: 4,4,4-trifluoro-1-phenylbutane-1,3-dione
• Synonyms: Benzoyl-1,1,1-trifluoroacetone; BENZOYLTRIFLUOROACETONE; 4,4,4-trifluoro-1-phenylbutane-1,3-dione; 4,4,4-Trifluoro-1-phenyl-1,3-butanedione; 3-Benzoyl-1,1,1-trifluoroacetone; 1-Phenyl-4,4,4-trifluorobutane-1,3-dione; 3-Benzoyl-1,1,1-trifluoroacetone 98%; BTA; 4,4,4-Trifluoro-1-phenyl-1,3-butanedione; 苯酰-1,1,1-三氟丙酮; 4,4,4-三氟-1-苯基-1,3-丁二酮

Database IDs

• CAS Number: 326-06-7
• EC Number: 206-307-8
• MDL Number: MFCD00000425
• Beilstein Number: 1875083
• PubChem SID: 160969772; 24852988
• PubChem CID: 67589

CALCULATED PROPERTIES

• Acid pKa: 7.7632184
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.882715
• LogD (pH = 7.4): 2.7288642
• Log P: 2.885076
• Molar Refractivity: 47.3662 cm^3
• Polarizability: 17.252192 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 37-40°C; 37-40°C; 38-40 °C(lit.); 39-40°C
• Boiling Point: 104°C/5mm; 224 °C(lit.); 224°C; 224°C
• Flash Point: 210.2 °F; 98°C; 98°C(208°F); 99 °C
• Density: 1.113

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: true; 是

Product Information

• Purity: 98%; 98+%; 99%
• Linear Formula: C6H5COCH2COCF3

DETAILS

MP Biomedicals - 05221701

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 217042

Packaging
25 g in glass bottle

REFERENCES

• Chelating ligand.