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

• ChemBase ID: 54831
• Molecular Formular: C8H8O3
• Molecular Mass: 152.14732
• Monoisotopic Mass: 152.04734412
• SMILES: O1C(O)COc2c1cccc2
• Canonical SMILES: OC1COc2c(O1)cccc2
• InChI: InChI=1S/C8H8O3/c9-8-5-10-6-3-1-2-4-7(6)11-8/h1-4,8-9H,5H2
• InChIKey: XPLAHBQULJNNLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 5770-59-2
• MDL Number: MFCD00972012
• PubChem SID: 162059594
• PubChem CID: 110711

CALCULATED PROPERTIES

• Acid pKa: 11.43736
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1221539
• LogD (pH = 7.4): 1.1221145
• Log P: 1.1221544
• Molar Refractivity: 38.0453 cm^3
• Polarizability: 15.275943 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