1-[2-(5-methylfuran-2-yl)phenyl]ethan-1-one

• ChemBase ID: 91744
• Molecular Formular: C13H12O2
• Molecular Mass: 200.23318
• Monoisotopic Mass: 200.08372962
• SMILES: o1c(ccc1C)c1ccccc1C(=O)C
• Canonical SMILES: Cc1ccc(o1)c1ccccc1C(=O)C
• InChI: InChI=1S/C13H12O2/c1-9-7-8-13(15-9)12-6-4-3-5-11(12)10(2)14/h3-8H,1-2H3
• InChIKey: KQSFUIRGJGRYGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(5-methylfuran-2-yl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[2-(5-methylfuran-2-yl)phenyl]ethanone
• Synonyms: 1-[2-(5-Methyl-2-furyl)phenyl]ethanone

Database IDs

• CAS Number: 138350-43-3
• MDL Number: MFCD04039135
• PubChem SID: 162078443
• PubChem CID: 4321319

CALCULATED PROPERTIES

• Acid pKa: 15.680306
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4379268
• LogD (pH = 7.4): 2.4379268
• Log P: 2.4379268
• Molar Refractivity: 59.1376 cm^3
• Polarizability: 23.677238 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant