2-(trifluoromethyl)benzene-1-thiol

• ChemBase ID: 9295
• Molecular Formular: C7H5F3S
• Molecular Mass: 178.1748096
• Monoisotopic Mass: 178.00640582
• SMILES: c1ccc(c(c1)S)C(F)(F)F
• Canonical SMILES: Sc1ccccc1C(F)(F)F
• InChI: InChI=1S/C7H5F3S/c8-7(9,10)5-3-1-2-4-6(5)11/h1-4,11H
• InChIKey: XVGQHRKNXSUPEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethyl)benzene-1-thiol
• IUPAC Traditional name: 2-(trifluoromethyl)benzenethiol
• Synonyms: 2-(Trifluoromethyl)benzenethiol; 2-(Trifluoromethyl)thiophenol; 2-Mercaptobenzotrifluoride; 2-(Trifluoromethyl)thiophenol 97%; 2-(Trifluoromethyl)benzenethiol; 2-(Trifluoromethyl)thiophenol; 2-(trifluoromethyl)benzenethiol; 2-(三氟甲基)苯硫酚; 2-(三氟甲基)硫代苯酚

Database IDs

• CAS Number: 13333-97-6
• EC Number: 000-000-0
• MDL Number: MFCD00068896
• Beilstein Number: 2441965
• PubChem SID: 24878622; 160972602
• PubChem CID: 2777889

CALCULATED PROPERTIES

• Acid pKa: 5.000263
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.3737829
• LogD (pH = 7.4): 1.5602049
• Log P: 2.9443014
• Molar Refractivity: 40.0415 cm^3
• Polarizability: 14.5058565 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 175-177 °C(lit.); 175-177°C; 50-52°C/15mm
• Flash Point: 154.4 °F; 68 °C; 68°C; 68°C(154°F)
• Density: 1.35; 1.35 g/mL at 25 °C(lit.); 1.350
• Refractive Index: 1.499; 1.4990; n20/D 1.499(lit.)

Safety Information

• Storage Warning: Air Sensitive; IRRITANT, STENCH; Irritant/Stench
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: UN2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26; 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335-H227; H315-H319-H335
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 96%; 97%
• Linear Formula: CF3C6H4SH

DETAILS

Sigma Aldrich - 542660

Packaging
1 g in glass bottle