2-[(trifluoromethyl)sulfanyl]aniline

• ChemBase ID: 13857
• Molecular Formular: C7H6F3NS
• Molecular Mass: 193.1894496
• Monoisotopic Mass: 193.01730486
• SMILES: c1(c(cccc1)N)SC(F)(F)F
• Canonical SMILES: Nc1ccccc1SC(F)(F)F
• InChI: InChI=1S/C7H6F3NS/c8-7(9,10)12-6-4-2-1-3-5(6)11/h1-4H,11H2
• InChIKey: HIPLFBJHUALLRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(trifluoromethyl)sulfanyl]aniline
• IUPAC Traditional name: 2-[(trifluoromethyl)sulfanyl]aniline
• Synonyms: 2-(Trifluoromethylthio)aniline; 2-Aminophenyl trifluoromethyl sulphide 98%; 2-[(Trifluoromethyl)sulfanyl]aniline; 2-[(trifluoromethyl)thio]aniline; 2-(trifluoromethylthio)aniline

Database IDs

• CAS Number: 347-55-7
• MDL Number: MFCD00236333
• PubChem SID: 160977164
• PubChem CID: 67670

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.112715
• LogD (pH = 7.4): 3.1130419
• Log P: 3.1130462
• Molar Refractivity: 43.7439 cm^3
• Polarizability: 15.713165 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.583

Safety Information

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

Product Information

• Purity: 95%