2-(1-benzofuran-3-yl)acetaldehyde

• ChemBase ID: 180542
• Molecular Formular: C10H8O2
• Molecular Mass: 160.16932
• Monoisotopic Mass: 160.0524295
• SMILES: C(=O)Cc1c2c(oc1)cccc2
• Canonical SMILES: O=CCc1coc2c1cccc2
• InChI: InChI=1S/C10H8O2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,6-7H,5H2
• InChIKey: IDIWXBHNEVHKCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzofuran-3-yl)acetaldehyde
• IUPAC Traditional name: 2-(1-benzofuran-3-yl)acetaldehyde
• Synonyms: 1-Benzofuran-3-ylacetaldehyde

Database IDs

• CAS Number: 352434-24-3
• PubChem SID: 164236452
• PubChem CID: 18351319

CALCULATED PROPERTIES

• Acid pKa: 11.976945
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6115011
• LogD (pH = 7.4): 1.6114898
• Log P: 1.6115012
• Molar Refractivity: 45.2813 cm^3
• Polarizability: 18.470623 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true