1-[2-fluoro-4-(octyloxy)phenyl]ethan-1-one

• ChemBase ID: 100073
• Molecular Formular: C16H23FO2
• Molecular Mass: 266.3510232
• Monoisotopic Mass: 266.1682082
• SMILES: O=C(c1c(cc(cc1)OCCCCCCCC)F)C
• Canonical SMILES: CCCCCCCCOc1ccc(c(c1)F)C(=O)C
• InChI: InChI=1S/C16H23FO2/c1-3-4-5-6-7-8-11-19-14-9-10-15(13(2)18)16(17)12-14/h9-10,12H,3-8,11H2,1-2H3
• InChIKey: YADHYLAWFKTTCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-fluoro-4-(octyloxy)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[2-fluoro-4-(octyloxy)phenyl]ethanone
• Synonyms: 2'-Fluoro-4'-octyloxyacetophenone 97%

Database IDs

• MDL Number: MFCD00142716
• PubChem SID: 162086259
• PubChem CID: 2774673

CALCULATED PROPERTIES

• Acid pKa: 15.473241
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.618098
• LogD (pH = 7.4): 4.618098
• Log P: 4.618098
• Molar Refractivity: 75.418 cm^3
• Polarizability: 29.122778 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant