2,2,2-trifluoroethane-1-thiol

• ChemBase ID: 147038
• Molecular Formular: C2H3F3S
• Molecular Mass: 116.1054296
• Monoisotopic Mass: 115.99075576
• SMILES: C(C(F)(F)F)S
• Canonical SMILES: SCC(F)(F)F
• InChI: InChI=1S/C2H3F3S/c3-2(4,5)1-6/h6H,1H2
• InChIKey: RYRLLAOLJVDVNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethane-1-thiol
• IUPAC Traditional name: 2,2,2-trifluoroethanethiol
• Synonyms: 2,2,2-Trifluoroethanethiol; 2,2,2-三氟乙硫醇

Database IDs

• CAS Number: 1544-53-2
• MDL Number: MFCD00134386
• PubChem SID: 162241230; 24863272
• PubChem CID: 4133924

CALCULATED PROPERTIES

• Acid pKa: 9.250769
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 1.5135515
• LogD (pH = 7.4): 1.5079824
• Log P: 1.513623
• Molar Refractivity: 19.5908 cm^3
• Polarizability: 7.1497836 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 34-35 °C(lit.)
• Flash Point: -11.2 °F; -24 °C
• Density: 1.305 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.352(lit.)
• Vapor Pressure: 7.85 psi ( 20 °C)

Safety Information

• European Hazard Symbols: Highly flammable (F+); Harmful (Xn)
• UN Number: 3336
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 1
• Risk Statements: 12-20/21/22-36/37/38
• Safety Statements: 16-33-38
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H224-H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P210-P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 3336 3/PG 1

Product Information

• Purity: 95%
• Linear Formula: CF3CH2SH

DETAILS

Sigma Aldrich - 374008

Packaging
1, 10 g in ampule