2,3-dihydro-1,4-benzodioxin-5-ol

• ChemBase ID: 67071
• Molecular Formular: C8H8O3
• Molecular Mass: 152.14732
• Monoisotopic Mass: 152.04734412
• SMILES: O1CCOc2c1cccc2O
• Canonical SMILES: Oc1cccc2c1OCCO2
• InChI: InChI=1S/C8H8O3/c9-6-2-1-3-7-8(6)11-5-4-10-7/h1-3,9H,4-5H2
• InChIKey: IGXSSRPZRAIXQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1,4-benzodioxin-5-ol
• IUPAC Traditional name: 2,3-dihydro-1,4-benzodioxin-5-ol
• Synonyms: 2,3-Dihydro-1,4-benzodioxin-5-ol

Database IDs

• CAS Number: 10288-36-5
• MDL Number: MFCD02103729
• PubChem SID: 162032807
• PubChem CID: 82520

CALCULATED PROPERTIES

• Acid pKa: 9.976364
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1827986
• LogD (pH = 7.4): 1.1816705
• Log P: 1.182813
• Molar Refractivity: 38.9963 cm^3
• Polarizability: 15.264235 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%