2-acetyl-1-benzofuran-5-carbaldehyde

• ChemBase ID: 74705
• Molecular Formular: C11H8O3
• Molecular Mass: 188.17942
• Monoisotopic Mass: 188.04734412
• SMILES: o1c2c(cc(cc2)C=O)cc1C(=O)C
• Canonical SMILES: O=Cc1ccc2c(c1)cc(o2)C(=O)C
• InChI: InChI=1S/C11H8O3/c1-7(13)11-5-9-4-8(6-12)2-3-10(9)14-11/h2-6H,1H3
• InChIKey: IVPHTFKECPKYNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetyl-1-benzofuran-5-carbaldehyde
• IUPAC Traditional name: 2-acetyl-1-benzofuran-5-carbaldehyde
• Synonyms: 2-Acetylbenzofuran-5-carboxaldehyde

Database IDs

• MDL Number: MFCD06408957
• PubChem SID: 162039624
• PubChem CID: 15310185

CALCULATED PROPERTIES

• Acid pKa: 14.208407
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3225203
• LogD (pH = 7.4): 1.3225201
• Log P: 1.3225203
• Molar Refractivity: 51.7634 cm^3
• Polarizability: 20.342398 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true