2-(dimethoxymethyl)-5-hydroxy-1-benzofuran-3-carbaldehyde

• ChemBase ID: 41971
• Molecular Formular: C12H12O5
• Molecular Mass: 236.22068
• Monoisotopic Mass: 236.06847348
• SMILES: c1(c(oc2c1cc(cc2)O)C(OC)OC)C=O
• Canonical SMILES: COC(c1oc2c(c1C=O)cc(cc2)O)OC
• InChI: InChI=1S/C12H12O5/c1-15-12(16-2)11-9(6-13)8-5-7(14)3-4-10(8)17-11/h3-6,12,14H,1-2H3
• InChIKey: XKLWWCUGQQEBJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethoxymethyl)-5-hydroxy-1-benzofuran-3-carbaldehyde
• IUPAC Traditional name: 2-(dimethoxymethyl)-5-hydroxy-1-benzofuran-3-carbaldehyde
• Synonyms: 2-(Dimethoxymethyl)-5-hydroxy-1-benzofuran-3-carbaldehyde

Database IDs

• MDL Number: MFCD11553024
• PubChem SID: 162046734
• PubChem CID: 36995430

CALCULATED PROPERTIES

• Acid pKa: 8.998526
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6158497
• LogD (pH = 7.4): 1.605246
• Log P: 1.6159867
• Molar Refractivity: 60.6897 cm^3
• Polarizability: 24.131424 Å^3
• Polar Surface Area: 68.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139 °C; 137-139°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%