3,5-dimethyl-1-benzofuran-2-carbaldehyde

• ChemBase ID: 17220
• Molecular Formular: C11H10O2
• Molecular Mass: 174.1959
• Monoisotopic Mass: 174.06807956
• SMILES: c12c(oc(c1C)C=O)ccc(c2)C
• Canonical SMILES: O=Cc1oc2c(c1C)cc(cc2)C
• InChI: InChI=1S/C11H10O2/c1-7-3-4-10-9(5-7)8(2)11(6-12)13-10/h3-6H,1-2H3
• InChIKey: TYIPIMZOCMOZOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-1-benzofuran-2-carbaldehyde
• IUPAC Traditional name: 3,5-dimethyl-1-benzofuran-2-carbaldehyde
• Synonyms: 3,5-Dimethyl-benzofuran-2-carbaldehyde; 3,5-dimethyl-1-benzofuran-2-carbaldehyde

Database IDs

• CAS Number: 16817-34-8
• MDL Number: MFCD07186441
• PubChem SID: 160980527
• PubChem CID: 3159687

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: 20.14803 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