3,6-dimethyl-1-benzofuran-2-carbaldehyde

• ChemBase ID: 30913
• Molecular Formular: C11H10O2
• Molecular Mass: 174.1959
• Monoisotopic Mass: 174.06807956
• SMILES: c1(c(c2c(o1)cc(cc2)C)C)C=O
• Canonical SMILES: O=Cc1oc2c(c1C)ccc(c2)C
• InChI: InChI=1S/C11H10O2/c1-7-3-4-9-8(2)11(6-12)13-10(9)5-7/h3-6H,1-2H3
• InChIKey: RCAUZJGALLIUPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dimethyl-1-benzofuran-2-carbaldehyde
• IUPAC Traditional name: 3,6-dimethyl-1-benzofuran-2-carbaldehyde
• Synonyms: 3,6-Dimethyl-benzofuran-2-carbaldehyde

Database IDs

• CAS Number: 16820-39-6
• MDL Number: MFCD06496261
• PubChem SID: 160994220
• PubChem CID: 4736733

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: 20.147451 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false