1-[5-(4-chlorophenyl)-2-methylfuran-3-yl]ethan-1-one

• ChemBase ID: 73471
• Molecular Formular: C13H11ClO2
• Molecular Mass: 234.67824
• Monoisotopic Mass: 234.04475727
• SMILES: o1c(cc(c1C)C(=O)C)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1oc(c(c1)C(=O)C)C
• InChI: InChI=1S/C13H11ClO2/c1-8(15)12-7-13(16-9(12)2)10-3-5-11(14)6-4-10/h3-7H,1-2H3
• InChIKey: AOCVLRAZYZGWMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(4-chlorophenyl)-2-methylfuran-3-yl]ethan-1-one
• IUPAC Traditional name: 1-[5-(4-chlorophenyl)-2-methylfuran-3-yl]ethanone
• Synonyms: 3-Acetyl-5-(4-chlorophenyl)-2-methylfuran

Database IDs

• MDL Number: MFCD00832873
• PubChem SID: 162038390
• PubChem CID: 2735239

CALCULATED PROPERTIES

• Acid pKa: 15.34466
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0419714
• LogD (pH = 7.4): 3.0419714
• Log P: 3.0419714
• Molar Refractivity: 63.9424 cm^3
• Polarizability: 25.509354 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114-115°C

Safety Information

• Storage Warning: Irritant