1-(3,4-difluorophenyl)-2-methoxyethan-1-one

• ChemBase ID: 246795
• Molecular Formular: C9H8F2O2
• Molecular Mass: 186.1554264
• Monoisotopic Mass: 186.04923594
• SMILES: c1(cc(c(cc1)F)F)C(=O)COC
• Canonical SMILES: COCC(=O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C9H8F2O2/c1-13-5-9(12)6-2-3-7(10)8(11)4-6/h2-4H,5H2,1H3
• InChIKey: UPBQDEVAONCZME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-difluorophenyl)-2-methoxyethan-1-one
• IUPAC Traditional name: 1-(3,4-difluorophenyl)-2-methoxyethanone
• Synonyms: 1-(3,4-difluorophenyl)-2-methoxyethan-1-one

Database IDs

• MDL Number: MFCD11555913
• PubChem SID: 164302705
• PubChem CID: 20093056

CALCULATED PROPERTIES

• Acid pKa: 17.27815
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6421757
• LogD (pH = 7.4): 1.6421757
• Log P: 1.6421757
• Molar Refractivity: 43.347 cm^3
• Polarizability: 16.084509 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39 - 41°C
• Hydrophobicity(logP): 1.559

Product Information

• Purity: 95%