2-(3,4-dimethylbenzoyl)furan

• ChemBase ID: 311721
• Molecular Formular: C13H12O2
• Molecular Mass: 200.23318
• Monoisotopic Mass: 200.08372962
• SMILES: C(=O)(c1cc(c(cc1)C)C)c1occc1
• Canonical SMILES: Cc1ccc(cc1C)C(=O)c1ccco1
• InChI: InChI=1S/C13H12O2/c1-9-5-6-11(8-10(9)2)13(14)12-4-3-7-15-12/h3-8H,1-2H3
• InChIKey: PMOTZZJPIQTQII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dimethylbenzoyl)furan
• IUPAC Traditional name: 2-(3,4-dimethylbenzoyl)furan
• Synonyms: (3,4-dimethylphenyl)(2-furyl)methanone

Database IDs

• CAS Number: 15817-47-7
• MDL Number: MFCD03140360

CALCULATED PROPERTIES

• LogD (pH = 7.4): 3.5196884
• Log P: 3.5196884
• Molar Refractivity: 59.1068 cm^3
• Polarizability: 22.37411 Å^3
• Polar Surface Area: 30.21 Å^2
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5196884