1-[3-(furan-2-yl)phenyl]ethan-1-one

• ChemBase ID: 91637
• Molecular Formular: C12H10O2
• Molecular Mass: 186.2066
• Monoisotopic Mass: 186.06807956
• SMILES: o1c(ccc1)c1cc(ccc1)C(=O)C
• Canonical SMILES: CC(=O)c1cccc(c1)c1ccco1
• InChI: InChI=1S/C12H10O2/c1-9(13)10-4-2-5-11(8-10)12-6-3-7-14-12/h2-8H,1H3
• InChIKey: ZKPXNIUNJHWVOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(furan-2-yl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[3-(furan-2-yl)phenyl]ethanone
• Synonyms: 1-[3-(2-Furyl)phenyl]ethanone

Database IDs

• MDL Number: MFCD04039081
• PubChem SID: 162078336
• PubChem CID: 5196248

CALCULATED PROPERTIES

• Acid pKa: 15.961343
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2383654
• LogD (pH = 7.4): 2.2383654
• Log P: 2.2383654
• Molar Refractivity: 53.9879 cm^3
• Polarizability: 21.907175 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant