4-{[3-(trifluoromethyl)phenyl]sulfanyl}aniline

• ChemBase ID: 42557
• Molecular Formular: C13H10F3NS
• Molecular Mass: 269.2854096
• Monoisotopic Mass: 269.04860499
• SMILES: c1(cc(Sc2ccc(N)cc2)ccc1)C(F)(F)F
• Canonical SMILES: Nc1ccc(cc1)Sc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C13H10F3NS/c14-13(15,16)9-2-1-3-12(8-9)18-11-6-4-10(17)5-7-11/h1-8H,17H2
• InChIKey: MXBVQWHZDLNCOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(trifluoromethyl)phenyl]sulfanyl}aniline
• IUPAC Traditional name: 4-{[3-(trifluoromethyl)phenyl]sulfanyl}aniline
• Synonyms: 4-3-(Trifluoromethyl)phenylthioaniline; 4-Amino-3'-(trifluoromethyl)diphenyl sulphide; 4-{[3-(Trifluoromethyl)phenyl]sulfanyl}aniline

Database IDs

• CAS Number: 339104-66-4
• MDL Number: MFCD00172345
• PubChem SID: 162047320
• PubChem CID: 2777701

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.2058578
• LogD (pH = 7.4): 4.2108536
• Log P: 4.210918
• Molar Refractivity: 69.4162 cm^3
• Polarizability: 25.084093 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64-69°C; 67 - 69 °C; 67-69°C

Safety Information

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

Product Information

• Purity: >95%