7-hydroxy-2H-1,3-benzodioxole-5-carboxylic acid

• ChemBase ID: 810529
• Molecular Formular: C8H6O5
• Molecular Mass: 182.13024
• Monoisotopic Mass: 182.02152329
• SMILES: c12OCOc1cc(cc2O)C(=O)O
• Canonical SMILES: OC(=O)c1cc(O)c2c(c1)OCO2
• InChI: InChI=1S/C8H6O5/c9-5-1-4(8(10)11)2-6-7(5)13-3-12-6/h1-2,9H,3H2,(H,10,11)
• InChIKey: SQGGNLFYTASSGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-2H-1,3-benzodioxole-5-carboxylic acid
• IUPAC Traditional name: 7-hydroxy-2H-1,3-benzodioxole-5-carboxylic acid
• Synonyms: 7-HYDROXY-1,3-BENZODIOXOLE-5-CARBOXYLIC ACID

Database IDs

• CAS Number: 482627-94-1

CALCULATED PROPERTIES

• Acid pKa: 3.8785732
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.67587626
• LogD (pH = 7.4): -2.2756133
• Log P: 0.95049685
• Molar Refractivity: 41.062 cm^3
• Polarizability: 15.894735 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%