(13C)methyl trifluoromethanesulfonate

• ChemBase ID: 137853
• Molecular Formular: C2H3F3O3S
• Molecular Mass: 165.09628444
• Monoisotopic Mass: 164.97885445
• SMILES: [13CH3]OS(=O)(=O)C(F)(F)F
• Canonical SMILES: [13CH3]OS(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C2H3F3O3S/c1-8-9(6,7)2(3,4)5/h1H3/i1+1
• InChIKey: OIRDBPQYVWXNSJ-OUBTZVSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^1^3C)methyl trifluoromethanesulfonate
• IUPAC Traditional name: (^1^3C)methyl trifluoromethanesulfonate
• Synonyms: Methyl-13C triflate; Methyl-13C trifluoromethane sulfonate; 三氟甲基磺酸甲酯-13C; 甲基-13C 三氟甲烷磺酸酯

Database IDs

• CAS Number: 207556-12-5
• MDL Number: MFCD00192328
• PubChem SID: 162232114
• PubChem CID: 45051979

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5259978
• LogD (pH = 7.4): 1.5259978
• Log P: 1.5259978
• Molar Refractivity: 21.4642 cm^3
• Polarizability: 9.433094 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 94-99 °C(lit.)
• Flash Point: 37 °C; 98.6 °F
• Density: 1.459 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.328(lit.)
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2920
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 10-23/24/25-34-40
• Safety Statements: 16-26-36/37/39-45
• GHS Pictograms: GHS02; GHS05; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H301-H311-H314-H351
• GHS Precautionary statements: P280-P301 + P310-P305 + P351 + P338-P310
• RID/ADR: UN 2920 8/PG 2

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 98 atom % 13C
• Linear Formula: CF3SO313CH3

DETAILS

Sigma Aldrich - 416843

Features and Benefits
1,3C analog of the powerful methylating agent, methyl triflate.
Packaging
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.