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1204518-02-4 molecular structure
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(4-methylphenyl)(2,4,6-trimethylphenyl)iodanium trifluoromethanesulfonate

ChemBase ID: 144247
Molecular Formular: C17H18F3IO3S
Molecular Mass: 486.2876996
Monoisotopic Mass: 485.9973481
SMILES and InChIs

SMILES:
Cc1ccc(cc1)[I+]c1c(cc(cc1C)C)C.C(F)(F)(F)S(=O)(=O)[O-]
Canonical SMILES:
[O-]S(=O)(=O)C(F)(F)F.Cc1ccc(cc1)[I+]c1c(C)cc(cc1C)C
InChI:
InChI=1S/C16H18I.CHF3O3S/c1-11-5-7-15(8-6-11)17-16-13(3)9-12(2)10-14(16)4;2-1(3,4)8(5,6)7/h5-10H,1-4H3;(H,5,6,7)/q+1;/p-1
InChIKey:
KVLSSMIQFXWHII-UHFFFAOYSA-M

Cite this record

CBID:144247 http://www.chembase.cn/molecule-144247.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4-methylphenyl)(2,4,6-trimethylphenyl)iodanium trifluoromethanesulfonate
IUPAC Traditional name
(4-methylphenyl)(2,4,6-trimethylphenyl)iodanium triflate
Synonyms
(4-Methylphenyl)(2,4,6-trimethylphenyl)iodonium trifluoromethanesulfonate
Mesityl(p-tolyl)iodonium triflate
(4-Methylphenyl)(2,4,6-trimethylphenyl)iodonium triflate
CAS Number
1204518-02-4
MDL Number
MFCD20264882
Beilstein Number
20040208
PubChem SID
162238463
PubChem CID
71311054

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
744859 external link Add to cart Please log in.
Data Source Data ID
PubChem 71311054 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 6.6170907  LogD (pH = 7.4) 6.6170907 
Log P 6.6170907  Molar Refractivity 85.0596 cm3
Polarizability 35.15184 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Toxic Toxic (T) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
25-36/37/38 expand Show data source
Safety Statements
26-45 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301 + P310-P305 + P351 + P338 expand Show data source
Purity
≥98.0% (HPLC) expand Show data source
Compostion
carbon content, 41.2-42.8% expand Show data source
Empirical Formula (Hill Notation)
C17H18F3IO3S expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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