2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethan-1-ol

• ChemBase ID: 239290
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: c12c(OCCO1)ccc(c2)CCO
• Canonical SMILES: OCCc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C10H12O3/c11-4-3-8-1-2-9-10(7-8)13-6-5-12-9/h1-2,7,11H,3-6H2
• InChIKey: ZWKJGSFAORXDED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethan-1-ol
• IUPAC Traditional name: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol
• Synonyms: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethan-1-ol

Database IDs

• MDL Number: MFCD09926232
• PubChem SID: 164295200
• PubChem CID: 19746808

CALCULATED PROPERTIES

• Acid pKa: 15.884949
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0076898
• LogD (pH = 7.4): 1.0076898
• Log P: 1.0076898
• Molar Refractivity: 48.5863 cm^3
• Polarizability: 18.868212 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.257

Product Information

• Purity: 95%