4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzene-1-carbothioamide

• ChemBase ID: 8241
• Molecular Formular: C13H9F3N2OS
• Molecular Mass: 298.2835696
• Monoisotopic Mass: 298.03876858
• SMILES: c1(cnc(cc1)Oc1ccc(cc1)C(=S)N)C(F)(F)F
• Canonical SMILES: NC(=S)c1ccc(cc1)Oc1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C13H9F3N2OS/c14-13(15,16)9-3-6-11(18-7-9)19-10-4-1-8(2-5-10)12(17)20/h1-7H,(H2,17,20)
• InChIKey: FGJWEIQVLMFFOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzene-1-carbothioamide
• IUPAC Traditional name: 4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzenecarbothioamide
• Synonyms: 4-[5-(Trifluoromethyl)pyridin-2-yloxy]thiobenzamide 97%; 4-{[5-(trifluoromethyl)-2-pyridyl]oxy}benzene-1-carbothioamide; 4-[5-(Trifluoromethyl)pyrid-2-yloxy]thiobenzamide

Database IDs

• CAS Number: 175277-02-8
• MDL Number: MFCD00085181
• PubChem SID: 160971548
• PubChem CID: 2777785

CALCULATED PROPERTIES

• Log P: 3.4686766
• Molar Refractivity: 73.4984 cm^3
• Polarizability: 27.009804 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.505347
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.4686682
• LogD (pH = 7.4): 3.4686794

PROPERTIES

Physical Property

• Melting Point: 175-178°C

Safety Information

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

Product Information

• Purity: 97%