1-[2-(difluoromethoxy)-4-fluorophenyl]ethan-1-one

• ChemBase ID: 285483
• Molecular Formular: C9H7F3O2
• Molecular Mass: 204.1458896
• Monoisotopic Mass: 204.03981412
• SMILES: c1(c(ccc(c1)F)C(=O)C)OC(F)F
• Canonical SMILES: FC(Oc1cc(F)ccc1C(=O)C)F
• InChI: InChI=1S/C9H7F3O2/c1-5(13)7-3-2-6(10)4-8(7)14-9(11)12/h2-4,9H,1H3
• InChIKey: MWMOUUMPTVYZAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(difluoromethoxy)-4-fluorophenyl]ethan-1-one
• IUPAC Traditional name: 1-[2-(difluoromethoxy)-4-fluorophenyl]ethanone
• Synonyms: 1-[2-(difluoromethoxy)-4-fluorophenyl]ethan-1-one

Database IDs

• MDL Number: MFCD14698493
• PubChem SID: 180671014
• PubChem CID: 46311632

CALCULATED PROPERTIES

• Acid pKa: 15.584717
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4426823
• LogD (pH = 7.4): 2.4426823
• Log P: 2.4426823
• Molar Refractivity: 43.1493 cm^3
• Polarizability: 15.999584 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55 - 57°C
• Hydrophobicity(logP): 2.432

Product Information

• Purity: 95%