6-hydroxy-2H-1,3-benzodioxole-5-carbaldehyde

• ChemBase ID: 263952
• Molecular Formular: C8H6O4
• Molecular Mass: 166.13084
• Monoisotopic Mass: 166.02660867
• SMILES: c1(c(cc2c(c1)OCO2)O)C=O
• Canonical SMILES: O=Cc1cc2OCOc2cc1O
• InChI: InChI=1S/C8H6O4/c9-3-5-1-7-8(2-6(5)10)12-4-11-7/h1-3,10H,4H2
• InChIKey: SXMMQAVECVAGBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-2H-1,3-benzodioxole-5-carbaldehyde
• IUPAC Traditional name: 6-hydroxy-2H-1,3-benzodioxole-5-carbaldehyde
• Synonyms: 6-hydroxy-2H-1,3-benzodioxole-5-carbaldehyde

Database IDs

• MDL Number: MFCD09864084
• PubChem SID: 164319862
• PubChem CID: 6710626

CALCULATED PROPERTIES

• Acid pKa: 8.634557
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6551001
• LogD (pH = 7.4): 1.6310028
• Log P: 1.6554163
• Molar Refractivity: 40.3898 cm^3
• Polarizability: 15.374684 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 1.833

Product Information

• Purity: 95%