1-[5-(2-chlorophenyl)furan-2-yl]ethan-1-one

• ChemBase ID: 307254
• Molecular Formular: C12H9ClO2
• Molecular Mass: 220.65166
• Monoisotopic Mass: 220.02910721
• SMILES: c1(oc(cc1)C(=O)C)c1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1c1ccc(o1)C(=O)C
• InChI: InChI=1S/C12H9ClO2/c1-8(14)11-6-7-12(15-11)9-4-2-3-5-10(9)13/h2-7H,1H3
• InChIKey: OQKZBDRVDZZGAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(2-chlorophenyl)furan-2-yl]ethan-1-one
• IUPAC Traditional name: 1-[5-(2-chlorophenyl)furan-2-yl]ethanone
• Synonyms: 1-[5-(2-chlorophenyl)-2-furyl]ethanone

Database IDs

• CAS Number: 675596-28-8
• MDL Number: MFCD08691571

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.762411
• LogD (pH = 7.4): 2.762411
• Log P: 2.762411
• Molar Refractivity: 58.6702 cm^3
• Polarizability: 23.762455 Å^3
• Polar Surface Area: 30.21 Å^2