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

• ChemBase ID: 33191
• Molecular Formular: C9H9BrN2O
• Molecular Mass: 241.08456
• Monoisotopic Mass: 239.98982492
• SMILES: n1c([nH]c2c1cc(cc2)Br)C(O)C
• Canonical SMILES: Brc1ccc2c(c1)nc([nH]2)C(O)C
• InChI: InChI=1S/C9H9BrN2O/c1-5(13)9-11-7-3-2-6(10)4-8(7)12-9/h2-5,13H,1H3,(H,11,12)
• InChIKey: ZJIWAHDDRRZOQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 540516-29-8
• MDL Number: MFCD00457493
• PubChem SID: 160996498
• PubChem CID: 4162825

CALCULATED PROPERTIES

• Acid pKa: 11.028922
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.861258
• LogD (pH = 7.4): 1.9021969
• Log P: 1.9028375
• Molar Refractivity: 53.2281 cm^3
• Polarizability: 21.690079 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false