1-(2,5-difluorophenyl)propan-1-one

• ChemBase ID: 8629
• Molecular Formular: C9H8F2O
• Molecular Mass: 170.1560264
• Monoisotopic Mass: 170.05432132
• SMILES: c1(ccc(c(c1)C(=O)CC)F)F
• Canonical SMILES: CCC(=O)c1cc(F)ccc1F
• InChI: InChI=1S/C9H8F2O/c1-2-9(12)7-5-6(10)3-4-8(7)11/h3-5H,2H2,1H3
• InChIKey: BXLHXHGCQFJTLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,5-difluorophenyl)propan-1-one
• IUPAC Traditional name: 1-(2,5-difluorophenyl)propan-1-one
• Synonyms: 1-(2,5-Difluorophenyl)propan-1-one; 2',5'-Difluoropropiophenone 97%; 2',5'-Difluoropropiophenone; 1-(2,5-difluorophenyl)propan-1-one; 2',5'-Difluoropropiophenone; 2',5'-二氟苯丙酮

Database IDs

• CAS Number: 29112-90-1
• EC Number: 249-445-4
• MDL Number: MFCD00015509
• PubChem SID: 160971936
• PubChem CID: 120137

CALCULATED PROPERTIES

• Acid pKa: 15.621528
• 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: 15.324256 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 39-40°C/0.5mm; 39-40°C/0.5mm
• Refractive Index: 1.486; 1.4860
• Hydrophobicity(logP): 2.048

Safety Information

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

Product Information

• Purity: 95%; 97%