4-BROMO-6-(TRIFLUOROMETHYL)BENZIMIDAZOLE-2-THIOL

1. Names and Identifiers

1.2 Synonyms: 2H-Benzimidazole-2-thione, 4-bromo-1,3-dihydro-6-(trifluoromethyl)-; 4-Bromo-1,3-dihydro-6-(trifluoromethyl)-2H-benzimidazole-2-thione; 4-Bromo-2-mercapto-6-(trifluoromethyl)benzimidazole; 4-bromo-6-(trifluoromethyl)-1,7a-dihydrobenzimidazole-2-thione; 4-bromo-6-(trifluoromethyl)-1H-benzo[d]imidazole-2-thiol; 4-BROMO-6-(TRIFLUOROMETHYL)BENZIMIDAZOLE-2-THIOL;

1.6 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)

2. Safety and Handling

3. NMR Spectrum

13C NMR : Predict

1H NMR : Predict

4. Computed Properties

Molecular Weight：297.093g/mol
Molecular Formula：C₈H₄BrF₃N₂S
Compound Is Canonicalized：True
Exact Mass：2.7
XLogP3-AA：295.92307
Monoisotopic Mass：295.92307
Complexity：284
Rotatable Bond Count：0
Hydrogen Bond Donor Count：2
Hydrogen Bond Acceptor Count：4
Topological Polar Surface Area：56.2
Heavy Atom Count：：15
Defined Atom Stereocenter Count：0
Undefined Atom Stereocenter Count：0
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：1
CACTVS Substructure Key Fingerprint：AAADcYBzAYBAEAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgBAAAAHQRQAAABrAiBGBAxwILAAACEAiRCQACCAAAhAg0AiAAAdKiIYCLAkZGUIAhokAJIyjcQgAAOCAAAUAEAACgQAACgAgAAUAAAAAAAAA==