1-(1H-1,3-benzodiazol-2-yl)-2,2-dibromoethan-1-one

• ChemBase ID: 798312
• Molecular Formular: C9H6Br2N2O
• Molecular Mass: 317.96474
• Monoisotopic Mass: 315.88468682
• SMILES: C(=O)(C(Br)Br)c1[nH]c2c(n1)cccc2
• Canonical SMILES: O=C(c1nc2c([nH]1)cccc2)C(Br)Br
• InChI: InChI=1S/C9H6Br2N2O/c10-8(11)7(14)9-12-5-3-1-2-4-6(5)13-9/h1-4,8H,(H,12,13)
• InChIKey: CEVWXGUTNVKVJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-1,3-benzodiazol-2-yl)-2,2-dibromoethan-1-one
• IUPAC Traditional name: 1-(1H-1,3-benzodiazol-2-yl)-2,2-dibromoethanone
• Synonyms: 1-(1h-benzimidazol-2-yl)-2,2-dibromoethanone

Database IDs

• CAS Number: 56653-42-0

CALCULATED PROPERTIES

• Acid pKa: 8.7384205
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0476956
• LogD (pH = 7.4): 2.0325544
• Log P: 2.0492525
• Molar Refractivity: 60.4575 cm^3
• Polarizability: 24.003439 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%