2,3-dihydro-1,4-benzodioxin-6-ol

• ChemBase ID: 16012
• Molecular Formular: C8H8O3
• Molecular Mass: 152.14732
• Monoisotopic Mass: 152.04734412
• SMILES: O1CCOc2c1ccc(c2)O
• Canonical SMILES: Oc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C8H8O3/c9-6-1-2-7-8(5-6)11-4-3-10-7/h1-2,5,9H,3-4H2
• InChIKey: DBPZCGJRCAALLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1,4-benzodioxin-6-ol
• IUPAC Traditional name: 2,3-dihydro-1,4-benzodioxin-6-ol
• Synonyms: 2,3-Dihydro-1,4-benzodioxin-6-ol; 1,4-Benzodioxan-6-ol; 2,3-Dihydro-6-hydroxy-1,4-benzodioxin; 2,3-Dihydrobenzo[b][1,4]dioxin-6-ol; 6-Hydroxy-1,4-benzodioxane; 2,3-Dihydrobenzo[b][1,4]dioxin-6-ol; 2,3-dihydro-1,4-benzodioxin-6-ol

Database IDs

• CAS Number: 10288-72-9
• MDL Number: MFCD06656571
• PubChem SID: 160979319
• PubChem CID: 9115273

CALCULATED PROPERTIES

• Acid pKa: 9.909058
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1827962
• LogD (pH = 7.4): 1.1814778
• Log P: 1.182813
• Molar Refractivity: 38.9963 cm^3
• Polarizability: 15.261928 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Yellow Oil
• Hydrophobicity(logP): 1.523

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 94+%; 95%; 95+%