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

• ChemBase ID: 100385
• Molecular Formular: C11H13FO2
• Molecular Mass: 196.2181232
• Monoisotopic Mass: 196.08995788
• SMILES: O=C(c1c(cc(cc1)OC(C)C)F)C
• Canonical SMILES: CC(Oc1ccc(c(c1)F)C(=O)C)C
• InChI: InChI=1S/C11H13FO2/c1-7(2)14-9-4-5-10(8(3)13)11(12)6-9/h4-7H,1-3H3
• InChIKey: BONIEVGIZDNAQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-fluoro-4-(propan-2-yloxy)phenyl]ethan-1-one
• IUPAC Traditional name: 1-(2-fluoro-4-isopropoxyphenyl)ethanone
• Synonyms: 2'-Fluoro-4'-isopropoxyacetophenone 97%

Database IDs

• MDL Number: MFCD00142714
• PubChem SID: 162087851
• PubChem CID: 2774527

CALCULATED PROPERTIES

• Acid pKa: 15.47038
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2893069
• LogD (pH = 7.4): 2.2893069
• Log P: 2.2893069
• Molar Refractivity: 52.3078 cm^3
• Polarizability: 19.939926 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant