4,4-difluoro-1-phenylbutane-1,3-dione

• ChemBase ID: 99651
• Molecular Formular: C10H8F2O2
• Molecular Mass: 198.1661264
• Monoisotopic Mass: 198.04923594
• SMILES: O=C(c1ccccc1)CC(=O)C(F)F
• Canonical SMILES: FC(C(=O)CC(=O)c1ccccc1)F
• InChI: InChI=1S/C10H8F2O2/c11-10(12)9(14)6-8(13)7-4-2-1-3-5-7/h1-5,10H,6H2
• InChIKey: JTIPWONXTZMDOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-difluoro-1-phenylbutane-1,3-dione
• IUPAC Traditional name: 4,4-difluoro-1-phenylbutane-1,3-dione
• Synonyms: 4,4-Difluoro-1-phenylbutan-1,3-dione; 3-Benzoyl-1,1-difluoroacetone; 4,4-Difluoro-1-phenyl-1,3-butanedione; 4,4-二氟-1-苯基-1,3-丁二酮

Database IDs

• CAS Number: 62679-61-2
• MDL Number: MFCD02181201
• PubChem SID: 162085914; 24877939
• PubChem CID: 2774205

CALCULATED PROPERTIES

• Acid pKa: 8.317024
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1667604
• LogD (pH = 7.4): 2.1178296
• Log P: 2.1674213
• Molar Refractivity: 46.4948 cm^3
• Polarizability: 17.36133 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47-51 °C(lit.)
• Flash Point: >110 °C; >230 °F

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: C6H5COCH2COCHF2

DETAILS

Sigma Aldrich - 533092

Packaging
10 g in glass bottle