(6-bromo-2H-1,3-benzodioxol-5-yl)methanol

• ChemBase ID: 39780
• Molecular Formular: C8H7BrO3
• Molecular Mass: 231.04338
• Monoisotopic Mass: 229.95785608
• SMILES: c1c2c(cc(c1Br)CO)OCO2
• Canonical SMILES: OCc1cc2OCOc2cc1Br
• InChI: InChI=1S/C8H7BrO3/c9-6-2-8-7(11-4-12-8)1-5(6)3-10/h1-2,10H,3-4H2
• InChIKey: XYYBAJXSNPIXTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-bromo-2H-1,3-benzodioxol-5-yl)methanol
• IUPAC Traditional name: (6-bromo-2H-1,3-benzodioxol-5-yl)methanol
• Synonyms: (6-Bromo-1,3-benzodioxol-5-yl)methanol; (6-bromo-2H-1,3-benzodioxol-5-yl)methanol

Database IDs

• CAS Number: 6642-34-8
• MDL Number: MFCD02082027
• PubChem SID: 161003087
• PubChem CID: 225817

CALCULATED PROPERTIES

• Acid pKa: 14.708136
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5978822
• LogD (pH = 7.4): 1.5978822
• Log P: 1.5978822
• Molar Refractivity: 46.2636 cm^3
• Polarizability: 18.231094 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92 °C; 90-92°C
• Hydrophobicity(logP): 2.004

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%