3-chloro-5-(trifluoromethyl)pyridine-2-thiol

• ChemBase ID: 39728
• Molecular Formular: C6H3ClF3NS
• Molecular Mass: 213.6079296
• Monoisotopic Mass: 212.96268244
• SMILES: c1(cnc(c(c1)Cl)S)C(F)(F)F
• Canonical SMILES: Sc1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C6H3ClF3NS/c7-4-1-3(6(8,9)10)2-11-5(4)12/h1-2H,(H,11,12)
• InChIKey: TZCNTBWWNBGRFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-(trifluoromethyl)pyridine-2-thiol
• IUPAC Traditional name: 3-chloro-5-(trifluoromethyl)pyridine-2-thiol
• Synonyms: 3-Chloro-5-(trifluoromethyl)-2-pyridinylhydrosulfide; 3-chloro-5-(trifluoromethyl)pyridine-2-thiol; 3-Chloro-2-sulphanyl-5-(trifluoromethyl)pyridine; 3-Chloro-2-mercapto-5-(trifluoromethyl)pyridine; 3-Chloro-5-(trifluoromethyl)pyridine-2-thiol, tech

Database IDs

• CAS Number: 76041-74-2
• MDL Number: MFCD00153104
• PubChem SID: 161003035
• PubChem CID: 737460

CALCULATED PROPERTIES

• Acid pKa: 6.120278
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8356783
• LogD (pH = 7.4): 1.8571006
• Log P: 2.9251313
• Molar Refractivity: 43.0029 cm^3
• Polarizability: 15.764845 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148°C; 152 - 154°C; 156 - 158 °C; 156-158°C
• Hydrophobicity(logP): 3.24

Safety Information

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

Product Information

• Purity: >95%; 95%; TECH