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(3-Methylphenyl)(2,4,6-trimethylphenyl)iodonium triflate

PubChem CID
10719708
Structure
(3-Methylphenyl)(2,4,6-trimethylphenyl)iodonium triflate_small.png
Molecular Formula
Synonyms
  • 197245-87-7
  • (3-Methylphenyl)(2,4,6-trimethylphenyl)iodonium triflate
  • Mesityl(m-tolyl)iodonium triflate
  • (3-Methylphenyl)(2,4,6-trimethylphenyl)iodonium trifluoromethanesulfonate
  • Iodonium, (3-methylphenyl)(2,4,6-trimethylphenyl)-, 1,1,1-trifluoromethanesulfonate (1:1)
Molecular Weight
486.3 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2006-10-26
  • Modify:
    2024-12-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
(3-Methylphenyl)(2,4,6-trimethylphenyl)iodonium triflate.png

1.2 3D Status

Conformer generation is disallowed since MMFF94s unsupported atom valence, mixture or salt

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3-methylphenyl)-(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C16H18I.CHF3O3S/c1-11-6-5-7-15(10-11)17-16-13(3)8-12(2)9-14(16)4;2-1(3,4)8(5,6)7/h5-10H,1-4H3;(H,5,6,7)/q+1;/p-1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

JFTSJYFKINVLMA-UHFFFAOYSA-M
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CC1=CC(=CC=C1)[I+]C2=C(C=C(C=C2C)C)C.C(F)(F)(F)S(=O)(=O)[O-]
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)

2.2 Molecular Formula

C17H18F3IO3S
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

197245-87-7

2.3.2 European Community (EC) Number

2.3.3 DSSTox Substance ID

2.3.4 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
486.3 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
485.99735 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
485.99735 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
65.6Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
25
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
370
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
2
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

5 Chemical Vendors

6 Safety and Hazards

6.1 Hazards Identification

6.1.1 GHS Classification

Pictogram(s)
Acute Toxic
Irritant
Signal
Danger
GHS Hazard Statements

H301 (97.4%): Toxic if swallowed [Danger Acute toxicity, oral]

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

H335 (97.4%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statement Codes

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

(The corresponding statement to each P-code can be found at the GHS Classification page.)

ECHA C&L Notifications Summary

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown.

6.1.2 Hazard Classes and Categories

Acute Tox. 3 (97.4%)

Skin Irrit. 2 (100%)

Eye Irrit. 2 (100%)

STOT SE 3 (97.4%)

7 Patents

7.1 Depositor-Supplied Patent Identifiers

7.2 Chemical Co-Occurrences in Patents

7.3 Chemical-Disease Co-Occurrences in Patents

8 Classification

8.1 UN GHS Classification

8.2 EPA DSSTox Classification

8.3 PFAS and Fluorinated Organic Compounds in PubChem

8.4 MolGenie Organic Chemistry Ontology

9 Information Sources

  1. EPA DSSTox
    (3-Methylphenyl)(2,4,6-trimethylphenyl)iodonium triflate
    https://comptox.epa.gov/dashboard/DTXSID80443911
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  2. European Chemicals Agency (ECHA)
    LICENSE
    Use of the information, documents and data from the ECHA website is subject to the terms and conditions of this Legal Notice, and subject to other binding limitations provided for under applicable law, the information, documents and data made available on the ECHA website may be reproduced, distributed and/or used, totally or in part, for non-commercial purposes provided that ECHA is acknowledged as the source: "Source: European Chemicals Agency, http://echa.europa.eu/". Such acknowledgement must be included in each copy of the material. ECHA permits and encourages organisations and individuals to create links to the ECHA website under the following cumulative conditions: Links can only be made to webpages that provide a link to the Legal Notice page.
    https://echa.europa.eu/web/guest/legal-notice
    (3-Methylphenyl)(2,4,6-trimethylphenyl)iodonium Trifluoromethanesulfonate
    https://echa.europa.eu/substance-information/-/substanceinfo/100.223.055
    (3-Methylphenyl)(2,4,6-trimethylphenyl)iodonium Trifluoromethanesulfonate (EC: 694-840-0)
    https://echa.europa.eu/information-on-chemicals/cl-inventory-database/-/discli/details/228909
  3. Wikidata
    (3-Methylphenyl)(2,4,6-trimethylphenyl)iodonium triflate
    https://www.wikidata.org/wiki/Q82261897
  4. PubChem
  5. GHS Classification (UNECE)
  6. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
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