3-[(trifluoromethyl)sulfanyl]aniline

• ChemBase ID: 7920
• Molecular Formular: C7H6F3NS
• Molecular Mass: 193.1894496
• Monoisotopic Mass: 193.01730486
• SMILES: c1cc(cc(c1)SC(F)(F)F)N
• Canonical SMILES: Nc1cccc(c1)SC(F)(F)F
• InChI: InChI=1S/C7H6F3NS/c8-7(9,10)12-6-3-1-2-5(11)4-6/h1-4H,11H2
• InChIKey: DENPAKQJZNDKEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(trifluoromethyl)sulfanyl]aniline
• IUPAC Traditional name: 3-[(trifluoromethyl)sulfanyl]aniline
• Synonyms: 3-Aminophenyl trifluoromethyl sulfide; 3-(Trifluoromethylthio)aniline; 3-(Trifluoromethylthio)aniline; 3-Aminophenyl trifluoromethyl sulfide; 3-[(Trifluoromethyl)sulphanyl]aniline; 3-Aminophenyl trifluoromethyl sulphide; 3-[(Trifluoromethyl)thio]aniline 96%; 3-(三氟甲基硫代)苯胺

Database IDs

• CAS Number: 369-68-6
• EC Number: 206-722-4
• MDL Number: MFCD00190130
• PubChem SID: 160971227
• PubChem CID: 2735939

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.111275
• LogD (pH = 7.4): 3.1130238
• Log P: 3.1130462
• Molar Refractivity: 43.7439 cm^3
• Polarizability: 15.711977 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 221°C; 221-224°C/11mm; 221-224°C
• Flash Point: 103°C; 103°C(218°F)
• Density: 1.342; 1.348
• Refractive Index: 1.5220

Safety Information

• Storage Warning: TOXIC, STENCH; Toxic/Harmful/Irritant/Light Sensitive/Stench/Keep Cold
• European Hazard Symbols: X
• UN Number: UN2810
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H311-H302-H332-H315-H319
• GHS Precautionary statements: P280H-P305+P351+P338-P309-P310

Product Information

• Purity: 96%; 97%; 98%