1-[3-fluoro-4-(propan-2-yloxy)phenyl]ethan-1-one

• ChemBase ID: 58033
• Molecular Formular: C11H13FO2
• Molecular Mass: 196.2181232
• Monoisotopic Mass: 196.08995788
• SMILES: c1(c(cc(C(=O)C)cc1)F)OC(C)C
• Canonical SMILES: CC(Oc1ccc(cc1F)C(=O)C)C
• InChI: InChI=1S/C11H13FO2/c1-7(2)14-11-5-4-9(8(3)13)6-10(11)12/h4-7H,1-3H3
• InChIKey: QBEHHWVRGNWBOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-fluoro-4-(propan-2-yloxy)phenyl]ethan-1-one
• IUPAC Traditional name: 1-(3-fluoro-4-isopropoxyphenyl)ethanone
• Synonyms: 1-(3-Fluoro-4-isopropoxyphenyl)ethanone

Database IDs

• MDL Number: MFCD11136902
• PubChem SID: 162062796
• PubChem CID: 28414538

CALCULATED PROPERTIES

• Acid pKa: 16.05378
• 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: 19.938852 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false