1-(3,5-difluorophenyl)propan-1-one

• ChemBase ID: 8625
• Molecular Formular: C9H8F2O
• Molecular Mass: 170.1560264
• Monoisotopic Mass: 170.05432132
• SMILES: c1(cc(cc(c1)C(=O)CC)F)F
• Canonical SMILES: CCC(=O)c1cc(F)cc(c1)F
• InChI: InChI=1S/C9H8F2O/c1-2-9(12)6-3-7(10)5-8(11)4-6/h3-5H,2H2,1H3
• InChIKey: FVDQWXARVQADKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-difluorophenyl)propan-1-one
• IUPAC Traditional name: 1-(3,5-difluorophenyl)propan-1-one
• Synonyms: 3',5'-Difluoropropiophenone; 3',5'-Difluoropropiophenone 97%; 3',5'-Difluoropropiophenone; 3,5-二氟苯丙酮

Database IDs

• CAS Number: 135306-45-5
• EC Number: 000-000-0
• MDL Number: MFCD00061142
• Beilstein Number: 7422838
• PubChem SID: 160971932
• PubChem CID: 145620

CALCULATED PROPERTIES

• Acid pKa: 16.209917
• 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: 15.322452 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 25-27°C; 25-27°C
• Boiling Point: 82°C/10mm; 82°C/10mm

Safety Information

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

Product Information

• Purity: 97%