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

• ChemBase ID: 263486
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: c12cc(ccc1OCCO2)[C@@H](O)C
• Canonical SMILES: C[C@@H](c1ccc2c(c1)OCCO2)O
• InChI: InChI=1S/C10H12O3/c1-7(11)8-2-3-9-10(6-8)13-5-4-12-9/h2-3,6-7,11H,4-5H2,1H3/t7-/m0/s1
• InChIKey: QSYTYSANYGEBEZ-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09863687
• PubChem SID: 164319396
• PubChem CID: 40520478

CALCULATED PROPERTIES

• Acid pKa: 14.7514515
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1356035
• LogD (pH = 7.4): 1.1356035
• Log P: 1.1356035
• Molar Refractivity: 48.2501 cm^3
• Polarizability: 18.939533 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.337

Product Information

• Purity: 95%