trifluoromethane(2H)sulfonic acid

• ChemBase ID: 151183
• Molecular Formular: CHF3O3S
• Molecular Mass: 150.0770496
• Monoisotopic Mass: 149.95984955
• SMILES: OS(=O)(=O)C(F)(F)F
• Canonical SMILES: FC(S(=O)(=O)O)(F)F
• InChI: InChI=1S/CHF3O3S/c2-1(3,4)8(5,6)7/h(H,5,6,7)
• InChIKey: ITMCEJHCFYSIIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trifluoromethane(^2H)sulfonic acid
• IUPAC Traditional name: trifluoromethane(^2H)sulfonic acid
• Synonyms: Deuterotrifluormethansulfonic acid; Trifluoromethanesulfonic acid-d; 氘代三氟甲磺酸; 三氟甲磺酸-d

Database IDs

• CAS Number: 66178-41-4
• MDL Number: MFCD00068354
• PubChem SID: 24863002; 162245340
• PubChem CID: 105320

CALCULATED PROPERTIES

• Acid pKa: -3.4301212
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2283616
• LogD (pH = 7.4): -1.2283617
• Log P: 1.1480371
• Molar Refractivity: 16.9819 cm^3
• Polarizability: 7.763103 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 162 °C(lit.)
• Density: 1.708 g/mL at 25 °C(lit.)
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Corrosive (C); Harmful (Xn)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 22-34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• RID/ADR: UN 3265 8/PG 2

Product Information

• Isotopic Purity: 98 atom % D
• Linear Formula: CF3SO3D

DETAILS

Sigma Aldrich - 369632

Packaging
1, 5, 10 g in ampule
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.