1-(2-fluoro-4,5-dimethoxyphenyl)ethan-1-one

• ChemBase ID: 237989
• Molecular Formular: C10H11FO3
• Molecular Mass: 198.1909432
• Monoisotopic Mass: 198.06922243
• SMILES: c1(c(cc(c(c1)OC)OC)F)C(=O)C
• Canonical SMILES: COc1cc(C(=O)C)c(cc1OC)F
• InChI: InChI=1S/C10H11FO3/c1-6(12)7-4-9(13-2)10(14-3)5-8(7)11/h4-5H,1-3H3
• InChIKey: JRWQSKXAEUPVNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluoro-4,5-dimethoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(2-fluoro-4,5-dimethoxyphenyl)ethanone
• Synonyms: 1-(2-fluoro-4,5-dimethoxyphenyl)ethan-1-one

Database IDs

• MDL Number: MFCD17226285
• PubChem SID: 164293899
• PubChem CID: 10330356

CALCULATED PROPERTIES

• Acid pKa: 15.333599
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3582528
• LogD (pH = 7.4): 1.3582528
• Log P: 1.3582528
• Molar Refractivity: 49.6036 cm^3
• Polarizability: 18.83499 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 94°C
• Hydrophobicity(logP): 1.191

Product Information

• Purity: 95%