1-(4-ethoxy-3-fluorophenyl)ethan-1-one

• ChemBase ID: 58032
• Molecular Formular: C10H11FO2
• Molecular Mass: 182.1915432
• Monoisotopic Mass: 182.07430781
• SMILES: c1(cc(c(cc1)OCC)F)C(=O)C
• Canonical SMILES: CCOc1ccc(cc1F)C(=O)C
• InChI: InChI=1S/C10H11FO2/c1-3-13-10-5-4-8(7(2)12)6-9(10)11/h4-6H,3H2,1-2H3
• InChIKey: DDSDHBVTRWVNDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-ethoxy-3-fluorophenyl)ethan-1-one
• IUPAC Traditional name: 1-(4-ethoxy-3-fluorophenyl)ethanone
• Synonyms: 1-(4-Ethoxy-3-fluorophenyl)ethanone

Database IDs

• MDL Number: MFCD11136881
• PubChem SID: 162062795
• PubChem CID: 14122072

CALCULATED PROPERTIES

• Acid pKa: 16.056726
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8727319
• LogD (pH = 7.4): 1.8727319
• Log P: 1.8727319
• Molar Refractivity: 47.889 cm^3
• Polarizability: 18.107721 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