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207556-12-5 molecular structure
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(13C)methyl trifluoromethanesulfonate

ChemBase ID: 137853
Molecular Formular: C2H3F3O3S
Molecular Mass: 165.09628444
Monoisotopic Mass: 164.97885445
SMILES and InChIs

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

Cite this record

CBID:137853 http://www.chembase.cn/molecule-137853.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(13C)methyl trifluoromethanesulfonate
IUPAC Traditional name
(13C)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
CAS Number
207556-12-5
MDL Number
MFCD00192328
PubChem SID
162232114
PubChem CID
45051979

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
416843 external link Add to cart Please log in.
Data Source Data ID
PubChem 45051979 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.5259978  LogD (pH = 7.4) 1.5259978 
Log P 1.5259978  Molar Refractivity 21.4642 cm3
Polarizability 9.433094 Å3 Polar Surface Area 43.37 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
94-99 °C(lit.) expand Show data source
Flash Point
37 °C expand Show data source
98.6 °F expand Show data source
Density
1.459 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.328(lit.) expand Show data source
Mass Shift
M+1 expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
2920 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
10-23/24/25-34-40 expand Show data source
Safety Statements
16-26-36/37/39-45 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS05 expand Show data source
GHS06 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H226-H301-H311-H314-H351 expand Show data source
GHS Precautionary statements
P280-P301 + P310-P305 + P351 + P338-P310 expand Show data source
RID/ADR
UN 2920 8/PG 2 expand Show data source
Purity
97% (CP) expand Show data source
Isotopic Purity
98 atom % 13C expand Show data source
Linear Formula
CF3SO313CH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 416843 external link
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.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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