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

• ChemBase ID: 33190
• Molecular Formular: C8H7BrN2O
• Molecular Mass: 227.05798
• Monoisotopic Mass: 225.97417485
• SMILES: n1c([nH]c2c1cc(cc2)Br)CO
• Canonical SMILES: OCc1nc2c([nH]1)ccc(c2)Br
• InChI: InChI=1S/C8H7BrN2O/c9-5-1-2-6-7(3-5)11-8(4-12)10-6/h1-3,12H,4H2,(H,10,11)
• InChIKey: RXQCVQKHRKONLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 540516-28-7
• MDL Number: MFCD03197450; MFCD12030780
• PubChem SID: 160996497
• PubChem CID: 4162824

CALCULATED PROPERTIES

• Acid pKa: 11.101012
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2857608
• LogD (pH = 7.4): 1.3333517
• Log P: 1.3340733
• Molar Refractivity: 48.7342 cm^3
• Polarizability: 19.869473 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 1.468

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%