2-(1H-1,3-benzodiazol-2-yl)-4-bromophenol

• ChemBase ID: 66939
• Molecular Formular: C13H9BrN2O
• Molecular Mass: 289.12736
• Monoisotopic Mass: 287.98982492
• SMILES: c1(c(cc(cc1)Br)c1nc2c([nH]1)cccc2)O
• Canonical SMILES: Brc1ccc(c(c1)c1nc2c([nH]1)cccc2)O
• InChI: InChI=1S/C13H9BrN2O/c14-8-5-6-12(17)9(7-8)13-15-10-3-1-2-4-11(10)16-13/h1-7,17H,(H,15,16)
• InChIKey: DHGHFCLCUPPGKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-2-yl)-4-bromophenol
• IUPAC Traditional name: 2-(1H-1,3-benzodiazol-2-yl)-4-bromophenol
• Synonyms: 2-(1H-Benzimidazol-2-yl)-4-bromophenol

Database IDs

• CAS Number: 62871-28-7
• MDL Number: MFCD00795713
• PubChem SID: 162032675
• PubChem CID: 6113615

CALCULATED PROPERTIES

• Acid pKa: 8.230372
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.6648495
• LogD (pH = 7.4): 3.6878753
• Log P: 3.7494617
• Molar Refractivity: 79.6738 cm^3
• Polarizability: 28.180492 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

Product Information

• Purity: 95+%