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

• ChemBase ID: 94311
• Molecular Formular: C8H4BrF3N2S
• Molecular Mass: 297.0949696
• Monoisotopic Mass: 295.9230658
• SMILES: [nH]1c2c(c(cc(c2)C(F)(F)F)Br)nc1S
• Canonical SMILES: FC(c1cc(Br)c2c(c1)[nH]c(n2)S)(F)F
• InChI: InChI=1S/C8H4BrF3N2S/c9-4-1-3(8(10,11)12)2-5-6(4)14-7(15)13-5/h1-2H,(H2,13,14,15)
• InChIKey: XUDUCQCVVBSDGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-6-(trifluoromethyl)-1H-1,3-benzodiazole-2-thiol
• IUPAC Traditional name: 4-bromo-6-(trifluoromethyl)-1H-1,3-benzodiazole-2-thiol
• Synonyms: 4-Bromo-6-(trifluoromethyl)benzimidazole-2-thiol 97%

Database IDs

• CAS Number: 175135-17-8
• MDL Number: MFCD00067737
• PubChem SID: 162080965
• PubChem CID: 2736428

CALCULATED PROPERTIES

• Acid pKa: 6.786284
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.6566756
• LogD (pH = 7.4): 3.0372267
• Log P: 3.6835623
• Molar Refractivity: 56.0481 cm^3
• Polarizability: 21.850883 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C
• Boiling Point: >300°C

Safety Information

• Storage Warning: Irritant/Stench