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

• ChemBase ID: 95127
• Molecular Formular: C8H4BrF3N2
• Molecular Mass: 265.0299696
• Monoisotopic Mass: 263.9509948
• SMILES: n1c[nH]c2c1c(cc(c2)Br)C(F)(F)F
• Canonical SMILES: Brc1cc(c2c(c1)[nH]cn2)C(F)(F)F
• InChI: InChI=1S/C8H4BrF3N2/c9-4-1-5(8(10,11)12)7-6(2-4)13-3-14-7/h1-3H,(H,13,14)
• InChIKey: SLVHWGQGUCBGGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-4-(trifluoromethyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 6-bromo-4-(trifluoromethyl)-1H-1,3-benzodiazole
• Synonyms: 6-Bromo-4-(trifluoromethyl)-1H-benzimidazole 97%

Database IDs

• MDL Number: MFCD08741395
• PubChem SID: 162081777
• PubChem CID: 26985474

CALCULATED PROPERTIES

• Log P: 2.906105
• Molar Refractivity: 48.565 cm^3
• Polarizability: 18.821142 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 11.640431
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8312278
• LogD (pH = 7.4): 2.9050303

PROPERTIES

Physical Property

• Melting Point: 235-240°C

Safety Information

• Storage Warning: Irritant/Light Sensitive