2-(2,4-dimethylbenzoyl)furan

• ChemBase ID: 267590
• Molecular Formular: C13H12O2
• Molecular Mass: 200.23318
• Monoisotopic Mass: 200.08372962
• SMILES: C(=O)(c1c(cc(cc1)C)C)c1occc1
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)c1ccco1
• InChI: InChI=1S/C13H12O2/c1-9-5-6-11(10(2)8-9)13(14)12-4-3-7-15-12/h3-8H,1-2H3
• InChIKey: XDTAFJKNEOCGPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dimethylbenzoyl)furan
• IUPAC Traditional name: 2-(2,4-dimethylbenzoyl)furan
• Synonyms: 2-[(2,4-dimethylphenyl)carbonyl]furan

Database IDs

• MDL Number: MFCD12175238
• PubChem SID: 164323500
• PubChem CID: 21430675

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5196884
• LogD (pH = 7.4): 3.5196884
• Log P: 3.5196884
• Molar Refractivity: 59.1068 cm^3
• Polarizability: 22.375082 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.354

Product Information

• Purity: 95%