1-(2,6-difluorophenyl)propan-1-one

• ChemBase ID: 8632
• Molecular Formular: C9H8F2O
• Molecular Mass: 170.1560264
• Monoisotopic Mass: 170.05432132
• SMILES: c1ccc(c(c1F)C(=O)CC)F
• Canonical SMILES: CCC(=O)c1c(F)cccc1F
• InChI: InChI=1S/C9H8F2O/c1-2-8(12)9-6(10)4-3-5-7(9)11/h3-5H,2H2,1H3
• InChIKey: ISFKUAKHXQLAFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,6-difluorophenyl)propan-1-one
• IUPAC Traditional name: 1-(2,6-difluorophenyl)propan-1-one
• Synonyms: 1-(2,6-Difluorophenyl)propan-1-one; 2',6'-Difluoropropiophenone; 2',6'-Difluoropropiophenone 97%; 2',6'-Difluoropropiophenone; 2',6'-二氟苯丙酮

Database IDs

• CAS Number: 85068-31-1
• EC Number: 285-293-5
• MDL Number: MFCD00015506
• Beilstein Number: 7368898
• PubChem SID: 160971939
• PubChem CID: 522824

CALCULATED PROPERTIES

• Acid pKa: 15.086353
• 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: 15.3252535 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 70-71°C/4mm; 70-71°C/4mm; 71°C/4mm
• Refractive Index: 1.476; 1.4760

Safety Information

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

Product Information

• Purity: 95+%; 97%