1-[4-(difluoromethoxy)phenyl]ethan-1-one

• ChemBase ID: 95063
• Molecular Formular: C9H8F2O2
• Molecular Mass: 186.1554264
• Monoisotopic Mass: 186.04923594
• SMILES: O(c1ccc(cc1)C(=O)C)C(F)F
• Canonical SMILES: FC(Oc1ccc(cc1)C(=O)C)F
• InChI: InChI=1S/C9H8F2O2/c1-6(12)7-2-4-8(5-3-7)13-9(10)11/h2-5,9H,1H3
• InChIKey: GIGWRVLNOYPOIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(difluoromethoxy)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-(difluoromethoxy)phenyl]ethanone
• Synonyms: 4'-(Difluoromethoxy)acetophenone 98%; 4'-(Difluoromethoxy)acetophenone; 1-(4-Difluoromethoxy-phenyl)-ethanone

Database IDs

• CAS Number: 83882-67-1
• MDL Number: MFCD00042250
• PubChem SID: 162081714
• PubChem CID: 737356

CALCULATED PROPERTIES

• Acid pKa: 16.209053
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2999804
• LogD (pH = 7.4): 2.2999804
• Log P: 2.2999804
• Molar Refractivity: 42.9329 cm^3
• Polarizability: 16.134737 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56 - 58°C
• Boiling Point: 70-72°C/0.5mm
• Hydrophobicity(logP): 2.247

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 95+%; 98%