5,6-dimethyl-1-benzofuran-2-carbaldehyde

• ChemBase ID: 286555
• Molecular Formular: C11H10O2
• Molecular Mass: 174.1959
• Monoisotopic Mass: 174.06807956
• SMILES: c12c(cc(o1)C=O)cc(c(c2)C)C
• Canonical SMILES: O=Cc1oc2c(c1)cc(c(c2)C)C
• InChI: InChI=1S/C11H10O2/c1-7-3-9-5-10(6-12)13-11(9)4-8(7)2/h3-6H,1-2H3
• InChIKey: BXVRMSRNROYWNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethyl-1-benzofuran-2-carbaldehyde
• IUPAC Traditional name: 5,6-dimethyl-1-benzofuran-2-carbaldehyde
• Synonyms: 5,6-dimethyl-1-benzofuran-2-carbaldehyde

Database IDs

• MDL Number: MFCD22056496
• PubChem SID: 180672086
• PubChem CID: 73994895

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7917154
• LogD (pH = 7.4): 2.7917154
• Log P: 2.7917154
• Molar Refractivity: 51.443 cm^3
• Polarizability: 20.14665 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): 3.003

Product Information

• Purity: 95%