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

• ChemBase ID: 58877
• Molecular Formular: C9H10O3
• Molecular Mass: 166.1739
• Monoisotopic Mass: 166.06299418
• SMILES: c12c(OCO1)ccc(c2)CCO
• Canonical SMILES: OCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C9H10O3/c10-4-3-7-1-2-8-9(5-7)12-6-11-8/h1-2,5,10H,3-4,6H2
• InChIKey: JADSGOFBFPTCHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)ethan-1-ol
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)ethanol
• Synonyms: 2-(2H-1,3-Benzodioxol-5-yl)ethan-1-ol; 2-(1,3-benzodioxol-5-yl)ethanol; 2-(1,3-Benzodioxol-5-yl)ethanol; 3,4-(Methylenedioxy)phenethyl alcohol; 5-(2-Hydroxyethyl)-1,3-benzodioxole

Database IDs

• CAS Number: 6006-82-2
• MDL Number: MFCD00666033
• PubChem SID: 162063640
• PubChem CID: 2759846

CALCULATED PROPERTIES

• Acid pKa: 15.879254
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1177907
• LogD (pH = 7.4): 1.1177907
• Log P: 1.1177907
• Molar Refractivity: 43.3958 cm^3
• Polarizability: 17.03071 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil
• Boiling Point: 115-117°C/1.1mm

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful/Irritant
• TSCA Listed: false

Product Information

• Purity: > 95%; 95+%; 97%