6-bromo-2-(trifluoromethyl)-1H-1,3-benzodiazole

• ChemBase ID: 53904
• Molecular Formular: C8H4BrF3N2
• Molecular Mass: 265.0299696
• Monoisotopic Mass: 263.9509948
• SMILES: c1c(cc2c(c1)nc([nH]2)C(F)(F)F)Br
• Canonical SMILES: Brc1ccc2c(c1)[nH]c(n2)C(F)(F)F
• InChI: InChI=1S/C8H4BrF3N2/c9-4-1-2-5-6(3-4)14-7(13-5)8(10,11)12/h1-3H,(H,13,14)
• InChIKey: FKSDCMMCSWXZLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-(trifluoromethyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-bromo-2-(trifluoromethyl)-3H-1,3-benzodiazole
• Synonyms: 6-Bromo-2-trifluoromethyl-1H-benzoimidazole

Database IDs

• CAS Number: 3671-60-1
• MDL Number: MFCD00460102
• PubChem SID: 162058667
• PubChem CID: 19343

CALCULATED PROPERTIES

• Acid pKa: 8.962561
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2825725
• LogD (pH = 7.4): 3.2733614
• Log P: 3.28365
• Molar Refractivity: 48.0422 cm^3
• Polarizability: 18.825977 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%