1-(2,4-difluorophenyl)propan-1-one

• ChemBase ID: 8630
• Molecular Formular: C9H8F2O
• Molecular Mass: 170.1560264
• Monoisotopic Mass: 170.05432132
• SMILES: c1c(cc(c(c1)C(=O)CC)F)F
• Canonical SMILES: CCC(=O)c1ccc(cc1F)F
• InChI: InChI=1S/C9H8F2O/c1-2-9(12)7-4-3-6(10)5-8(7)11/h3-5H,2H2,1H3
• InChIKey: UZWOADNMVRRYDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-difluorophenyl)propan-1-one
• IUPAC Traditional name: 1-(2,4-difluorophenyl)propan-1-one
• Synonyms: 2',4'-Difluoropropiophenone; 1-(2,4-Difluorophenyl)propan-1-one; 2',4'-Difluoropropiophenone 97%; 2',4'-Difluoropropiophenone; 1-(2,4-difluorophenyl)propan-1-one; 2',4'-二氟苯丙酮

Database IDs

• CAS Number: 85068-30-0
• EC Number: 285-291-4
• MDL Number: MFCD00015507
• Beilstein Number: 7633370
• PubChem SID: 160971937
• PubChem CID: 123586

CALCULATED PROPERTIES

• Acid pKa: 15.932595
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.516833
• LogD (pH = 7.4): 2.516833
• Log P: 2.516833
• Molar Refractivity: 41.5205 cm^3
• Polarizability: 15.323177 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72 - 75°C
• Boiling Point: 51-52°C/1.5mm; 51-52°C/1.5mm; 52°C/2mm
• Flash Point: 76°C; 76°C(168°F)
• Density: 1.193
• Refractive Index: 1.485; 1.4850
• Hydrophobicity(logP): 2.048

Safety Information

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

Product Information

• Purity: 95%; 95+%; 97%; 98%