1-(3,4-difluorophenyl)propan-1-one

• ChemBase ID: 8631
• Molecular Formular: C9H8F2O
• Molecular Mass: 170.1560264
• Monoisotopic Mass: 170.05432132
• SMILES: c1(ccc(cc1F)C(=O)CC)F
• Canonical SMILES: CCC(=O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C9H8F2O/c1-2-9(12)6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3
• InChIKey: FSZOBSMJJFHVCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-difluorophenyl)propan-1-one
• IUPAC Traditional name: 1-(3,4-difluorophenyl)propan-1-one
• Synonyms: 3',4'-Difluoropropiophenone 97%; 3',4'-Difluoropropiophenone; 3',4'-Difluoropropiophenone; 1-(3,4-Difluorophenyl)propan-1-one; 3',4'-二氟代苯丙酮

Database IDs

• CAS Number: 23384-72-7
• EC Number: 245-627-2
• MDL Number: MFCD00015505
• Beilstein Number: 2088650
• PubChem SID: 160971938
• PubChem CID: 520050

CALCULATED PROPERTIES

• Acid pKa: 16.523314
• 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: 15.31976 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 64-65°C/1.8mm; 65°C/1.8mm
• Refractive Index: 1.488; 1.4880

Safety Information

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

Product Information

• Purity: 95+%; 97%