4-[(trifluoromethyl)sulfanyl]aniline

• ChemBase ID: 7919
• Molecular Formular: C7H6F3NS
• Molecular Mass: 193.1894496
• Monoisotopic Mass: 193.01730486
• SMILES: c1c(ccc(c1)SC(F)(F)F)N
• Canonical SMILES: FC(Sc1ccc(cc1)N)(F)F
• InChI: InChI=1S/C7H6F3NS/c8-7(9,10)12-6-3-1-5(11)2-4-6/h1-4H,11H2
• InChIKey: OHHHTUXVBNGOGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(trifluoromethyl)sulfanyl]aniline
• IUPAC Traditional name: 4-[(trifluoromethyl)sulfanyl]aniline
• Synonyms: 4-(Trifluoromethylthio)aniline; 4-[(trifluoromethyl)thio]aniline; 4-(trifluoromethylthio)aniline; 4-(Trifluoromethylthio)aniline; 4-Aminophenyl trifluoromethyl sulphide 96%; 4-Aminophenyl trifluoromethyl sulfide; 4-Aminophenyl trifluoromethyl sulfide; 对三氟甲硫基苯胺; 4-(三氟甲硫基)苯胺

Database IDs

• CAS Number: 372-16-7
• EC Number: 206-744-4
• MDL Number: MFCD00040926
• Beilstein Number: 2208859
• PubChem SID: 24870634; 160971226
• PubChem CID: 123054

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1100693
• LogD (pH = 7.4): 3.1130085
• Log P: 3.1130462
• Molar Refractivity: 43.7439 cm^3
• Polarizability: 15.708944 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 102-103 °C/8 mmHg(lit.); 103°C/11mm; 103°C/11mm
• Flash Point: 106°C; 106°C(222°F); 107 °C; 224.6 °F
• Density: 1.344; 1.351; 1.351 g/mL at 25 °C(lit.)
• Refractive Index: 1.528; 1.5280; n20/D 1.528(lit.)
• Hydrophobicity(logP): 2.583

Safety Information

• Storage Warning: Irritant; TOXIC, STENCH
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22; 20/21/22-36/38
• Safety Statements: 26-36/37; 36
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H312-H332-H315-H319; H302-H312-H332
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P280
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: CF3SC6H4NH2

DETAILS

Sigma Aldrich - 470074

Packaging
1, 5 g in glass bottle