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

• ChemBase ID: 94620
• Molecular Formular: C7H4ClF3N2S
• Molecular Mass: 240.6332696
• Monoisotopic Mass: 239.97358148
• SMILES: n1c(c(cc(c1)C(F)(F)F)Cl)C(=S)N
• Canonical SMILES: NC(=S)c1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C7H4ClF3N2S/c8-4-1-3(7(9,10)11)2-13-5(4)6(12)14/h1-2H,(H2,12,14)
• InChIKey: CPVWNBFVUZXXRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-(trifluoromethyl)pyridine-2-carbothioamide
• IUPAC Traditional name: 3-chloro-5-(trifluoromethyl)pyridine-2-carbothioamide
• Synonyms: 3-Chloro-5-(trifluoromethyl)pyridine-2-thiocarboxamide 95+%

Database IDs

• CAS Number: 175277-46-0
• MDL Number: MFCD00205808
• PubChem SID: 162081274
• PubChem CID: 2736701

CALCULATED PROPERTIES

• Acid pKa: 10.9111
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.363824
• LogD (pH = 7.4): 2.3639462
• Log P: 2.3638268
• Molar Refractivity: 51.3769 cm^3
• Polarizability: 18.825848 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131-133°C

Safety Information

• Storage Warning: Irritant