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60319-07-5 molecular structure
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2,6-dimethoxyphenyl trifluoromethanesulfonate

ChemBase ID: 140036
Molecular Formular: C9H9F3O5S
Molecular Mass: 286.2249696
Monoisotopic Mass: 286.01227905
SMILES and InChIs

SMILES:
COc1cccc(c1OS(=O)(=O)C(F)(F)F)OC
Canonical SMILES:
COc1cccc(c1OS(=O)(=O)C(F)(F)F)OC
InChI:
InChI=1S/C9H9F3O5S/c1-15-6-4-3-5-7(16-2)8(6)17-18(13,14)9(10,11)12/h3-5H,1-2H3
InChIKey:
MMOZMBDXJRPZLZ-UHFFFAOYSA-N

Cite this record

CBID:140036 http://www.chembase.cn/molecule-140036.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,6-dimethoxyphenyl trifluoromethanesulfonate
IUPAC Traditional name
2,6-dimethoxyphenyl trifluoromethanesulfonate
Synonyms
2,6-Dimethoxyphenyl trifluoromethanesulfonate
2,6-二甲氧基苯基三氟甲磺酸酯
CAS Number
60319-07-5
MDL Number
MFCD06411304
PubChem SID
162234281
24882893
PubChem CID
592708

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 592708 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.8686137  LogD (pH = 7.4) 2.8686137 
Log P 2.8686137  Molar Refractivity 54.1682 cm3
Polarizability 21.787209 Å3 Polar Surface Area 61.83 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
115 °C/0.2 mmHg(lit.) expand Show data source
115°C/0.2mm expand Show data source
Flash Point
206.6 °F expand Show data source
97 °C expand Show data source
97°C(207°F) expand Show data source
Density
1.376 expand Show data source
1.376 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4630 expand Show data source
n20/D 1.4630(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36 expand Show data source
36/37/38 expand Show data source
Safety Statements
23-26-37-60 expand Show data source
26 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H319 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501 expand Show data source
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C9H9F3O5S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 637874 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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