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2-Iodophenyl Trifluoromethanesulfonate - >97.0%(GC), high purity , CAS No.129112-26-1
Basic Description
Synonyms
2-Iodophenyltriflate | AKOS026670538 | AS-70576 | (2-iodophenyl) trifluoromethanesulfonate | A888907 | AXIDYNSWXPNBLG-UHFFFAOYSA-N | MFCD07784326 | SCHEMBL5599136 | 2-Iodophenyl Trifluoromethanesulfonate | 2-Iodophenyl Triflate | Methanesulfonic acid, 1,1
Specifications & Purity
≥97%(GC)
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Phenoxy compounds
Intermediate Tree Nodes
Not available
Direct Parent
Phenoxy compounds
Alternative Parents
Trifluoromethanesulfonates Iodobenzenes Sulfonic acid esters Organosulfonic acid esters Aryl iodides Sulfonyls Methanesulfonates Trihalomethanes Organooxygen compounds Organoiodides Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Phenoxy compound - Trifluoromethanesulfonate - Halobenzene - Iodobenzene - Aryl halide - Aryl iodide - Organosulfonic acid ester - Sulfonic acid ester - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Methanesulfonate - Trihalomethane - Alkyl fluoride - Organooxygen compound - Organoiodide - Organofluoride - Organohalogen compound - Organosulfur compound - Hydrocarbon derivative - Halomethane - Organic oxide - Organic oxygen compound - Alkyl halide - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as phenoxy compounds. These are aromatic compounds contaning a phenoxy group.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Names and Identifiers
Pubchem Sid
488196823
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/488196823
IUPAC Name
(2-iodophenyl) trifluoromethanesulfonate
INCHI
InChI=1S/C7H4F3IO3S/c8-7(9,10)15(12,13)14-6-4-2-1-3-5(6)11/h1-4H
InChIKey
AXIDYNSWXPNBLG-UHFFFAOYSA-N
Smiles
C1=CC=C(C(=C1)OS(=O)(=O)C(F)(F)F)I
Isomeric SMILES
C1=CC=C(C(=C1)OS(=O)(=O)C(F)(F)F)I
Molecular Weight
352.07
Reaxy-Rn
3551588
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3551588&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Refractive Index
1.51
Molecular Weight
352.070 g/mol
XLogP3
3.300
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Rotatable Bond Count
2
Exact Mass
351.888 Da
Monoisotopic Mass
351.888 Da
Topological Polar Surface Area
51.800 Ų
Heavy Atom Count
15
Formal Charge
0
Complexity
308.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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D2102097