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

• ChemBase ID: 810530
• Molecular Formular: C8H6O4
• Molecular Mass: 166.13084
• Monoisotopic Mass: 166.02660867
• SMILES: c12OCOc1cc(cc2O)C=O
• Canonical SMILES: O=Cc1cc(O)c2c(c1)OCO2
• InChI: InChI=1S/C8H6O4/c9-3-5-1-6(10)8-7(2-5)11-4-12-8/h1-3,10H,4H2
• InChIKey: WRORPNYJRVGCGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-2H-1,3-benzodioxole-5-carbaldehyde
• IUPAC Traditional name: 7-hydroxy-2H-1,3-benzodioxole-5-carbaldehyde
• Synonyms: 7-HYDROXY-1,3-BENZODIOXOLE-5-CARBOXALDEHYDE

Database IDs

• CAS Number: 81805-98-3

CALCULATED PROPERTIES

• Acid pKa: 9.256741
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0053408
• LogD (pH = 7.4): 0.9994642
• Log P: 1.0054163
• Molar Refractivity: 40.3898 cm^3
• Polarizability: 15.375191 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%