2,3-dihydro-1-benzofuran-3,6-diol

• ChemBase ID: 234918
• Molecular Formular: C8H8O3
• Molecular Mass: 152.14732
• Monoisotopic Mass: 152.04734412
• SMILES: c12c(ccc(c2)O)C(CO1)O
• Canonical SMILES: Oc1ccc2c(c1)OCC2O
• InChI: InChI=1S/C8H8O3/c9-5-1-2-6-7(10)4-11-8(6)3-5/h1-3,7,9-10H,4H2
• InChIKey: YISLYCVZUQYSLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1-benzofuran-3,6-diol
• IUPAC Traditional name: 2,3-dihydro-1-benzofuran-3,6-diol
• Synonyms: 2,3-dihydro-1-benzofuran-3,6-diol

Database IDs

• MDL Number: MFCD11149382
• PubChem SID: 164290828
• PubChem CID: 18414573

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6328493
• LogD (pH = 7.4): 0.62876797
• Log P: 0.6329016
• Molar Refractivity: 39.0192 cm^3
• Polarizability: 15.200515 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 9.416674

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 0.371

Product Information

• Purity: 95%