5,6-dibromo-2-chloro-1H-1,3-benzodiazole

• ChemBase ID: 53422
• Molecular Formular: C7H3Br2ClN2
• Molecular Mass: 310.37312
• Monoisotopic Mass: 307.83514979
• SMILES: n1c([nH]c2c1cc(c(c2)Br)Br)Cl
• Canonical SMILES: Clc1[nH]c2c(n1)cc(c(c2)Br)Br
• InChI: InChI=1S/C7H3Br2ClN2/c8-3-1-5-6(2-4(3)9)12-7(10)11-5/h1-2H,(H,11,12)
• InChIKey: ZKYRZYZWRSJKNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dibromo-2-chloro-1H-1,3-benzodiazole
• IUPAC Traditional name: 5,6-dibromo-2-chloro-1H-1,3-benzodiazole
• Synonyms: 5,6-Dibromo-2-chloro-1H-1,3-benzodiazole

Database IDs

• CAS Number: 142356-67-0
• MDL Number: MFCD17167327
• PubChem SID: 162058185
• PubChem CID: 469417

CALCULATED PROPERTIES

• Acid pKa: 9.062684
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.7094722
• LogD (pH = 7.4): 3.7028193
• Log P: 3.7110236
• Molar Refractivity: 55.24 cm^3
• Polarizability: 22.459105 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222 - 224 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%