3-methyl-1-benzofuran-2-carbaldehyde

• ChemBase ID: 17104
• Molecular Formular: C10H8O2
• Molecular Mass: 160.16932
• Monoisotopic Mass: 160.0524295
• SMILES: c12c(c(c(o1)C=O)C)cccc2
• Canonical SMILES: O=Cc1oc2c(c1C)cccc2
• InChI: InChI=1S/C10H8O2/c1-7-8-4-2-3-5-9(8)12-10(7)6-11/h2-6H,1H3
• InChIKey: UBJKHRKGYBTDIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-benzofuran-2-carbaldehyde
• IUPAC Traditional name: 3-methyl-1-benzofuran-2-carbaldehyde
• Synonyms: 3-methyl-1-benzofuran-2-carbaldehyde; 3-Methyl-benzofuran-2-carbaldehyde

Database IDs

• CAS Number: 1199-07-1
• MDL Number: MFCD01459584
• PubChem SID: 160980411
• PubChem CID: 136938

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.278294
• LogD (pH = 7.4): 2.278294
• Log P: 2.278294
• Molar Refractivity: 46.4018 cm^3
• Polarizability: 18.383215 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