2-[(4-bromophenyl)sulfanyl]-3-chloro-5-(trifluoromethyl)pyridine

• ChemBase ID: 53894
• Molecular Formular: C12H6BrClF3NS
• Molecular Mass: 368.5999496
• Monoisotopic Mass: 366.90449454
• SMILES: c1(cnc(c(c1)Cl)Sc1ccc(cc1)Br)C(F)(F)F
• Canonical SMILES: Brc1ccc(cc1)Sc1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C12H6BrClF3NS/c13-8-1-3-9(4-2-8)19-11-10(14)5-7(6-18-11)12(15,16)17/h1-6H
• InChIKey: FMTIQAUSAOPFNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-bromophenyl)sulfanyl]-3-chloro-5-(trifluoromethyl)pyridine
• IUPAC Traditional name: 2-[(4-bromophenyl)sulfanyl]-3-chloro-5-(trifluoromethyl)pyridine
• Synonyms: 2-(4-Bromophenylsulfanyl)-3-chloro-5(-trifluoromethyl)pyridine

Database IDs

• MDL Number: MFCD09864945
• PubChem SID: 162058657
• PubChem CID: 28875844

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.7894244
• LogD (pH = 7.4): 5.7894263
• Log P: 5.7894263
• Molar Refractivity: 75.3 cm^3
• Polarizability: 28.124537 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%