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

• ChemBase ID: 7201
• Molecular Formular: C8H4ClF3N2S
• Molecular Mass: 252.6439696
• Monoisotopic Mass: 251.97358148
• SMILES: c1c(cc2c(c1Cl)nc([nH]2)S)C(F)(F)F
• Canonical SMILES: FC(c1cc(Cl)c2c(c1)[nH]c(n2)S)(F)F
• InChI: InChI=1S/C8H4ClF3N2S/c9-4-1-3(8(10,11)12)2-5-6(4)14-7(15)13-5/h1-2H,(H2,13,14,15)
• InChIKey: HPLKCIAVCNSXLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-(trifluoromethyl)-1H-1,3-benzodiazole-2-thiol
• IUPAC Traditional name: 4-chloro-6-(trifluoromethyl)-1H-1,3-benzodiazole-2-thiol
• Synonyms: 4-Chloro-2-mercapto-6-(trifluoromethyl)-benzimidazole; 4-Chloro-6-(trifluoromethyl)-1H-benzo[d]imidazol-2-thiol

Database IDs

• CAS Number: 175135-18-9
• MDL Number: MFCD00067738
• PubChem SID: 160970508
• PubChem CID: 2779577

CALCULATED PROPERTIES

• Acid pKa: 6.7657547
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.4919097
• LogD (pH = 7.4): 2.858754
• Log P: 3.5188544
• Molar Refractivity: 53.2301 cm^3
• Polarizability: 20.776346 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

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false