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

• ChemBase ID: 100074
• Molecular Formular: C13H17FO2
• Molecular Mass: 224.2712832
• Monoisotopic Mass: 224.121258
• SMILES: O(c1cc(c(cc1)C(=O)C)F)CCCCC
• Canonical SMILES: CCCCCOc1ccc(c(c1)F)C(=O)C
• InChI: InChI=1S/C13H17FO2/c1-3-4-5-8-16-11-6-7-12(10(2)15)13(14)9-11/h6-7,9H,3-5,8H2,1-2H3
• InChIKey: PLFUROSQVVWFAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00142717
• PubChem SID: 162086302
• PubChem CID: 2774675

CALCULATED PROPERTIES

• Acid pKa: 15.473241
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2843916
• LogD (pH = 7.4): 3.2843916
• Log P: 3.2843916
• Molar Refractivity: 61.615 cm^3
• Polarizability: 23.60895 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant