(1S)-1-(2H-1,3-benzodioxol-5-yl)ethan-1-ol

• ChemBase ID: 262578
• Molecular Formular: C9H10O3
• Molecular Mass: 166.1739
• Monoisotopic Mass: 166.06299418
• SMILES: c12cc(ccc1OCO2)[C@@H](O)C
• Canonical SMILES: C[C@@H](c1ccc2c(c1)OCO2)O
• InChI: InChI=1S/C9H10O3/c1-6(10)7-2-3-8-9(4-7)12-5-11-8/h2-4,6,10H,5H2,1H3/t6-/m0/s1
• InChIKey: ZHKALZZEGVFZQA-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(2H-1,3-benzodioxol-5-yl)ethan-1-ol
• IUPAC Traditional name: (1S)-1-(2H-1,3-benzodioxol-5-yl)ethanol
• Synonyms: (1S)-1-(2H-1,3-benzodioxol-5-yl)ethan-1-ol

Database IDs

• MDL Number: MFCD09863678
• PubChem SID: 164318488
• PubChem CID: 37888555

CALCULATED PROPERTIES

• Acid pKa: 14.734349
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2457045
• LogD (pH = 7.4): 1.2457045
• Log P: 1.2457045
• Molar Refractivity: 43.0596 cm^3
• Polarizability: 17.101454 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.378

Product Information

• Purity: 95%