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

• ChemBase ID: 263068
• Molecular Formular: C8H7BrO3
• Molecular Mass: 231.04338
• Monoisotopic Mass: 229.95785608
• SMILES: c12c(OCO2)cc(cc1Br)CO
• Canonical SMILES: OCc1cc(Br)c2c(c1)OCO2
• InChI: InChI=1S/C8H7BrO3/c9-6-1-5(3-10)2-7-8(6)12-4-11-7/h1-2,10H,3-4H2
• InChIKey: MLLUEEMMMFWGFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7-bromo-2H-1,3-benzodioxol-5-yl)methanol
• IUPAC Traditional name: (7-bromo-2H-1,3-benzodioxol-5-yl)methanol
• Synonyms: (7-bromo-2H-1,3-benzodioxol-5-yl)methanol

Database IDs

• MDL Number: MFCD09385014
• PubChem SID: 164318978
• PubChem CID: 17464743

CALCULATED PROPERTIES

• Acid pKa: 14.837105
• 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: 18.23719 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 2.003

Product Information

• Purity: 95%