1-[4-(furan-2-yl)phenyl]ethan-1-one

• ChemBase ID: 91639
• Molecular Formular: C12H10O2
• Molecular Mass: 186.2066
• Monoisotopic Mass: 186.06807956
• SMILES: o1cccc1c1ccc(cc1)C(=O)C
• Canonical SMILES: CC(=O)c1ccc(cc1)c1ccco1
• InChI: InChI=1S/C12H10O2/c1-9(13)10-4-6-11(7-5-10)12-3-2-8-14-12/h2-8H,1H3
• InChIKey: DZYPVRCSWGDVFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(furan-2-yl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-(furan-2-yl)phenyl]ethanone
• Synonyms: 1-[4-(2-Furyl)phenyl]ethanone

Database IDs

• CAS Number: 35216-08-1
• MDL Number: MFCD05022494
• PubChem SID: 162078338
• PubChem CID: 5171148

CALCULATED PROPERTIES

• Acid pKa: 15.935293
• 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: 21.908064 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant