1-(4-butoxy-2-fluorophenyl)ethan-1-one

• ChemBase ID: 99626
• Molecular Formular: C12H15FO2
• Molecular Mass: 210.2447032
• Monoisotopic Mass: 210.10560794
• SMILES: O(c1cc(c(cc1)C(=O)C)F)CCCC
• Canonical SMILES: CCCCOc1ccc(c(c1)F)C(=O)C
• InChI: InChI=1S/C12H15FO2/c1-3-4-7-15-10-5-6-11(9(2)14)12(13)8-10/h5-6,8H,3-4,7H2,1-2H3
• InChIKey: HLXNDDSWXZJJEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-butoxy-2-fluorophenyl)ethan-1-one
• IUPAC Traditional name: 1-(4-butoxy-2-fluorophenyl)ethanone
• Synonyms: 4'-Butoxy-2'-fluoroacetophenone 97%

Database IDs

• MDL Number: MFCD00143201
• PubChem SID: 162085889
• PubChem CID: 2773433

CALCULATED PROPERTIES

• Acid pKa: 15.473241
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.839823
• LogD (pH = 7.4): 2.839823
• Log P: 2.839823
• Molar Refractivity: 57.014 cm^3
• Polarizability: 21.773607 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant