2H-1,3-benzodioxole-5,6-diol

• ChemBase ID: 16034
• Molecular Formular: C7H6O4
• Molecular Mass: 154.12014
• Monoisotopic Mass: 154.02660867
• SMILES: O1COc2c1cc(c(c2)O)O
• Canonical SMILES: Oc1cc2OCOc2cc1O
• InChI: InChI=1S/C7H6O4/c8-4-1-6-7(2-5(4)9)11-3-10-6/h1-2,8-9H,3H2
• InChIKey: RKNJUCIWLBSDLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H-1,3-benzodioxole-5,6-diol
• IUPAC Traditional name: 2H-1,3-benzodioxole-5,6-diol
• Synonyms: 5,6-Dihydroxy-1,3-benzodioxole

Database IDs

• CAS Number: 21505-20-4
• MDL Number: MFCD06656537
• PubChem SID: 160979341
• PubChem CID: 10964720

CALCULATED PROPERTIES

• Acid pKa: 9.562179
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9893113
• LogD (pH = 7.4): 0.98638886
• Log P: 0.98934865
• Molar Refractivity: 35.7867 cm^3
• Polarizability: 14.094801 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%