2,3-dihydro-1,4-benzodioxine-6,7-diol

• ChemBase ID: 16013
• Molecular Formular: C8H8O4
• Molecular Mass: 168.14672
• Monoisotopic Mass: 168.04225874
• SMILES: O1CCOc2c1cc(c(c2)O)O
• Canonical SMILES: Oc1cc2OCCOc2cc1O
• InChI: InChI=1S/C8H8O4/c9-5-3-7-8(4-6(5)10)12-2-1-11-7/h3-4,9-10H,1-2H2
• InChIKey: OFJMLLBLUIVEIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1,4-benzodioxine-6,7-diol
• IUPAC Traditional name: 2,3-dihydro-1,4-benzodioxine-6,7-diol
• Synonyms: 1,4-Benzodioxan-6,7-diol

Database IDs

• CAS Number: 90111-35-6
• MDL Number: MFCD06656572
• PubChem SID: 160979320
• PubChem CID: 13805584

CALCULATED PROPERTIES

• Acid pKa: 9.675727
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.87921894
• LogD (pH = 7.4): 0.8769668
• Log P: 0.8792477
• Molar Refractivity: 40.9772 cm^3
• Polarizability: 15.917406 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%