2H-1,3-benzodioxol-4-ylmethanol

• ChemBase ID: 80492
• Molecular Formular: C8H8O3
• Molecular Mass: 152.14732
• Monoisotopic Mass: 152.04734412
• SMILES: O1c2c(cccc2CO)OC1
• Canonical SMILES: OCc1cccc2c1OCO2
• InChI: InChI=1S/C8H8O3/c9-4-6-2-1-3-7-8(6)11-5-10-7/h1-3,9H,4-5H2
• InChIKey: XVCMMPXFVAHHQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H-1,3-benzodioxol-4-ylmethanol
• IUPAC Traditional name: 2H-1,3-benzodioxol-4-ylmethanol
• Synonyms: 1,3-benzodioxol-4-ylmethanol; (1,3-Benzodioxol-4-yl)methanol; 2,3-(Methylenedioxy)benzyl alcohol; 4-(Hydroxymethyl)-1,3-benzodioxole; Benzo[d][1,3]dioxol-4-ylmethanol

Database IDs

• CAS Number: 769-30-2
• MDL Number: MFCD02681980
• PubChem SID: 162067612
• PubChem CID: 2776187

CALCULATED PROPERTIES

• Acid pKa: 14.611314
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8291295
• LogD (pH = 7.4): 0.8291295
• Log P: 0.8291295
• Molar Refractivity: 38.6408 cm^3
• Polarizability: 15.268969 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 124-125°C/0.5mm

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 95+%; 97%