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

• ChemBase ID: 228991
• Molecular Formular: C10H10F2O2
• Molecular Mass: 200.1820064
• Monoisotopic Mass: 200.064886
• SMILES: C(Oc1ccc(C(=O)CC)cc1)(F)F
• Canonical SMILES: CCC(=O)c1ccc(cc1)OC(F)F
• InChI: InChI=1S/C10H10F2O2/c1-2-9(13)7-3-5-8(6-4-7)14-10(11)12/h3-6,10H,2H2,1H3
• InChIKey: NKRQQCHFLGGBJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(difluoromethoxy)phenyl]propan-1-one
• IUPAC Traditional name: 1-[4-(difluoromethoxy)phenyl]propan-1-one
• Synonyms: 1-(4-Difluoromethoxy-phenyl)-propan-1-one

Database IDs

• MDL Number: MFCD02725146
• PubChem SID: 164284901
• PubChem CID: 2368763

CALCULATED PROPERTIES

• Acid pKa: 16.795998
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0005162
• LogD (pH = 7.4): 3.0005162
• Log P: 3.0005162
• Molar Refractivity: 47.5598 cm^3
• Polarizability: 17.94488 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40 - 42°C
• Hydrophobicity(logP): 2.776

Product Information

• Purity: 95%