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

• ChemBase ID: 6611
• Molecular Formular: C8H4BrF3N2
• Molecular Mass: 265.0299696
• Monoisotopic Mass: 263.9509948
• SMILES: c1(cc(cc2c1nc[nH]2)C(F)(F)F)Br
• Canonical SMILES: Brc1cc(cc2c1nc[nH]2)C(F)(F)F
• InChI: InChI=1S/C8H4BrF3N2/c9-5-1-4(8(10,11)12)2-6-7(5)14-3-13-6/h1-3H,(H,13,14)
• InChIKey: HYTQERQCUFICAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-6-(trifluoromethyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 4-bromo-6-(trifluoromethyl)-1H-1,3-benzodiazole
• Synonyms: 4-Bromo-6-(trifluoromethyl)benzimidazole; 4-bromo-6-(trifluoromethyl)-1H-benzo[d]imidazole; 4-Bromo-6-(trifluoromethyl)-1H-benzimidazole 97%

Database IDs

• CAS Number: 175135-14-5
• MDL Number: MFCD00067734
• PubChem SID: 160969918
• PubChem CID: 2736427

CALCULATED PROPERTIES

• Acid pKa: 11.636161
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.798865
• LogD (pH = 7.4): 2.904498
• Log P: 2.906105
• Molar Refractivity: 48.565 cm^3
• Polarizability: 18.825169 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216-218°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%