2-methyl-1-benzofuran-3-carbaldehyde

• ChemBase ID: 12445
• Molecular Formular: C10H8O2
• Molecular Mass: 160.16932
• Monoisotopic Mass: 160.0524295
• SMILES: c1ccc2c(c1)c(c(o2)C)C=O
• Canonical SMILES: O=Cc1c(C)oc2c1cccc2
• InChI: InChI=1S/C10H8O2/c1-7-9(6-11)8-4-2-3-5-10(8)12-7/h2-6H,1H3
• InChIKey: MSCYILGZMAMAQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 55581-61-8
• MDL Number: MFCD00625450
• PubChem SID: 160975752
• PubChem CID: 594459

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0444329
• LogD (pH = 7.4): 2.0444329
• Log P: 2.0444329
• Molar Refractivity: 46.6328 cm^3
• Polarizability: 18.380852 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): 2.554

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%