Methyl trifluoromethanesulfonate CAS#: 333-27-7; 凯望编码 (ChemWhat Code): 68145

IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

英文名Methyl trifluoromethanesulfonate
IUPAC Namepyridin-3-amine
分子结构Structure-of-Methyl-trifluoromethanesulfonate-CAS-333-27-7
CAS编号 333-27-7
EINECS Number206-371-7
MDL NumberMFCD00000409
Beilstein Registry NumberNo data available
别名methyl trifluoromethanesulfonatetrifluoromethanesulfonic acid methyl esterMethyl triflateMeOTfTfOMemethyl trifluoromethansulfonatemethyl trifluoromethanesulphonate
分子式C2H3F3O3S
分子量164.104
InChIInChI=1S/C2H3F3O3S/c1-8-9(6,7)2(3,4)5/h1H3
InChI KeyOIRDBPQYVWXNSJ-UHFFFAOYSA-N
Canonical SMILESCOS(=O)(=O)C(F)(F)F
Patent Information
Patent IDTitlePublication Date
CN117384089Probe capable of being used for reversible chemical modification of protein cysteine residues and preparation method of probe2024
CN117304097Heteroaryl pyridine iodonium salt compound as well as preparation method and application thereof as antibacterial agent2023

Physical Data

AppearanceColorless liquid
SolubilityIt is soluble in water as well as soluble in alcohol, benzene.
Flash Point88 ºC
Refractive index1.5560 (estimate)
SensitivityAir Sensitive & Hygroscopic
Boiling Point, °CPressure (Boiling Point), Torr
98 – 99
92 – 100760
100 – 102
Refractive IndexWavelength (Refractive Index), nmTemperature (Refractive Index), °C
1.32658920
1.323858925

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Coupling NucleiSolvents (NMR Spectroscopy)Frequency (NMR Spectroscopy), MHz
Chemical shifts, Spectrum1H19F[(2)H6]acetone
Chemical shifts, Spectrum33S[(2)H6]acetone
Chemical shifts, Spectrum13C19F, 1H[(2)H6]acetone
Chemical shifts, Spectrum1Hchloroform-d1300
Description (IR Spectroscopy)Solvent (IR Spectroscopy)Comment (IR Spectroscopy)
ATR (attenuated total reflectance), Bands, Spectrumneat liquid
ATR (attenuated total reflectance), Bands, Spectrumneat (no solvent, gas phase)
Bandspotassium bromideValenzschwingugnsbanden, dampffoermig.
gas1156 cm**-1 – 1435 cm**-1
neat (no solvent)1144 cm**-1 – 1412 cm**-1
Description (Mass Spectrometry)
gas chromatography mass spectrometry (GCMS), spectrum
Description (Raman Spectroscopy)
Spectrum

Route of Synthesis (ROS)

Route of Synthesis (ROS) of Methyl trifluoromethanesulfonate CAS#: 333-27-7
ConditionsYield
In dichloromethane82%
With 2,6-di-tert-butyl-pyridine In dichloromethane at 20℃; for 3h;79%
With 2,6-di-tert-butyl-pyridine In dichloromethane at 20℃; for 3h;79%
With 2,6-di-tert-butyl-4-methylpyridine In dichloromethane at 25℃; Schlenk technique;91%
With 2,6-di-tert-butyl-4-methylpyridine In dichloromethane at 20℃;90%

Safety and Hazards

Pictogram(s)flamecorrosion
SignalDanger
GHS Hazard StatementsH226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
H314 (96.8%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Information may vary between notifications depending on impurities, additives, and other factors.
Precautionary Statement CodesP210, P233, P240, P241, P242, P243, P260, P264, P280, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P321, P363, P370+P378, P403+P235, P405, and P501
(The corresponding statement to each P-code can be found at the GHS Classification page.)

Other Data

TransportationNONH for all modes of transport
Under the room temperature and away from light
HS CodeNo data available
StorageUnder the room temperature and away from light
Shelf Life1 year
Market PriceUSD
Druglikeness
Lipinski rules component
分子量164.105
logP0.133
HBA3
HBD0
Matching Lipinski Rules4
Veber rules component
Polar Surface Area (PSA)51.75
Rotatable Bond (RotB)2
Matching Veber Rules2
Use Pattern
Carcinogenic
Store under inert gas
flammable

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