5-bromo-1H-1,3-benzodiazole-2-carbaldehyde

• ChemBase ID: 807652
• Molecular Formular: C8H5BrN2O
• Molecular Mass: 225.0421
• Monoisotopic Mass: 223.95852479
• SMILES: c12[nH]c(nc1cc(cc2)Br)C=O
• Canonical SMILES: O=Cc1nc2c([nH]1)ccc(c2)Br
• InChI: InChI=1S/C8H5BrN2O/c9-5-1-2-6-7(3-5)11-8(4-12)10-6/h1-4H,(H,10,11)
• InChIKey: YILYMJBPLFCXEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1H-1,3-benzodiazole-2-carbaldehyde
• IUPAC Traditional name: 5-bromo-1H-1,3-benzodiazole-2-carbaldehyde
• Synonyms: 5-BROMOBENZIMIDAZOLE-2-CARBOXALDEHYDE

Database IDs

• CAS Number: 885280-26-2

CALCULATED PROPERTIES

• Acid pKa: 9.093221
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.405293
• LogD (pH = 7.4): 2.39934
• Log P: 2.4069967
• Molar Refractivity: 48.6393 cm^3
• Polarizability: 19.332258 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%