4-chloro-2-({[3-(trifluoromethyl)phenyl]methyl}sulfanyl)pyridine

• ChemBase ID: 795834
• Molecular Formular: C13H9ClF3NS
• Molecular Mass: 303.7304696
• Monoisotopic Mass: 303.00963263
• SMILES: n1c(cc(cc1)Cl)SCc1cc(ccc1)C(F)(F)F
• Canonical SMILES: Clc1ccnc(c1)SCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C13H9ClF3NS/c14-11-4-5-18-12(7-11)19-8-9-2-1-3-10(6-9)13(15,16)17/h1-7H,8H2
• InChIKey: IGICJQOLMFUICV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-({[3-(trifluoromethyl)phenyl]methyl}sulfanyl)pyridine
• IUPAC Traditional name: 4-chloro-2-({[3-(trifluoromethyl)phenyl]methyl}sulfanyl)pyridine
• Synonyms: 4-Chloro-2-((3-(trifluoroMethyl)benzyl)thio)pyridine

Database IDs

• CAS Number: 1346707-61-6

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.0805445
• LogD (pH = 7.4): 5.0808325
• Log P: 5.0808363
• Molar Refractivity: 72.4138 cm^3
• Polarizability: 26.881126 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%