1-[2-fluoro-6-(2-methoxyethoxy)phenyl]ethan-1-one

• ChemBase ID: 270181
• Molecular Formular: C11H13FO3
• Molecular Mass: 212.2175232
• Monoisotopic Mass: 212.0848725
• SMILES: c1(C(=O)C)c(F)cccc1OCCOC
• Canonical SMILES: COCCOc1cccc(c1C(=O)C)F
• InChI: InChI=1S/C11H13FO3/c1-8(13)11-9(12)4-3-5-10(11)15-7-6-14-2/h3-5H,6-7H2,1-2H3
• InChIKey: IPRCBBQWTRWQNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-fluoro-6-(2-methoxyethoxy)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[2-fluoro-6-(2-methoxyethoxy)phenyl]ethanone
• Synonyms: 1-[2-fluoro-6-(2-methoxyethoxy)phenyl]ethan-1-one

Database IDs

• MDL Number: MFCD11136922
• PubChem SID: 164326091
• PubChem CID: 28414589

CALCULATED PROPERTIES

• Acid pKa: 14.831844
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4689485
• LogD (pH = 7.4): 1.4689485
• Log P: 1.4689485
• Molar Refractivity: 54.1839 cm^3
• Polarizability: 20.6756 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.426

Product Information

• Purity: 95%