1-chloro-4-[(trifluoromethyl)sulfanyl]benzene

• ChemBase ID: 8326
• Molecular Formular: C7H4ClF3S
• Molecular Mass: 212.6198696
• Monoisotopic Mass: 211.96743347
• SMILES: c1c(ccc(c1)SC(F)(F)F)Cl
• Canonical SMILES: FC(Sc1ccc(cc1)Cl)(F)F
• InChI: InChI=1S/C7H4ClF3S/c8-5-1-3-6(4-2-5)12-7(9,10)11/h1-4H
• InChIKey: ATFBQTUDGRJCNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-[(trifluoromethyl)sulfanyl]benzene
• IUPAC Traditional name: 1-chloro-4-[(trifluoromethyl)sulfanyl]benzene
• Synonyms: 1-chloro-4-[(trifluoromethyl)sulfanyl]benzene; 4-Chlorophenyl trifluoromethyl sulfide; 1-Chloro-4-(trifluoromethylthio)benzene; 4-Chlorophenyl trifluoromethyl sulphide 98%

Database IDs

• CAS Number: 407-16-9
• MDL Number: MFCD00040954
• PubChem SID: 160971633
• PubChem CID: 735847

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.5460167
• LogD (pH = 7.4): 4.5460167
• Log P: 4.5460167
• Molar Refractivity: 43.8483 cm^3
• Polarizability: 16.525291 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 175°C
• Hydrophobicity(logP): 4.579

Safety Information

• Storage Warning: IRRITANT; Toxic
• TSCA Listed: false

Product Information

• Purity: 95%; 98%