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

• ChemBase ID: 260412
• Molecular Formular: C9H10O3
• Molecular Mass: 166.1739
• Monoisotopic Mass: 166.06299418
• SMILES: c12cc(ccc1OCO2)C(O)C
• Canonical SMILES: CC(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
• InChIKey: ZHKALZZEGVFZQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 6329-73-3
• MDL Number: MFCD11149380
• PubChem SID: 164316322
• PubChem CID: 221882

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): 0.978

Product Information

• Purity: 95%