(2-Iodoethyl)benzene - ≥98%(GC), stabilized with Copper , CAS No.17376-04-4

CAS: 17376-04-4 Cat. No.: I138375 Molecular Weight: 232.06

GRADE & PURITY ≥98%(GC), stabilized with Copper

Synonyms

4-iodoethylbenzene | AKOS009157873 | Iodoethyl benzene | NCGC00257607-01 | SCHEMBL172979 | 2-Iodoethylbenzene | phenylethyl iodide | D70924 | SY050349 | 2-Phenylethyl iodide | Benzene, (2-iodoethyl)- | NCGC00091564-02 | AS-57952 | A881743 | AI3-52406 | (2

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

It is a halogenated hydrocarbon. It is reported to undergo triethyl borane-mediated intermolecular radical addition with 2H-azirine-3-carboxylate.
(2-Iodoethyl)benzene is suitable for use as starting reagent in the preparation of organic-inorganic hybrid compounds such as, [C6H5CH2NH3]2PbI4, [C6H5CH2CH2SC(NH2 )2]3PbI5 and [C10H7CH2NH3]PbI3.It may be used in the preparation of dioxane-based antiviral agents.

Specifications

Synonyms

4-iodoethylbenzene | AKOS009157873 | Iodoethyl benzene | NCGC00257607-01 | SCHEMBL172979 | 2-Iodoethylbenzene | phenylethyl iodide | D70924 | SY050349 | 2-Phenylethyl iodide | Benzene, (2-iodoethyl)- | NCGC00091564-02 | AS-57952 | A881743 | AI3-52406 | (2

Specifications & Purity

≥98%(GC), stabilized with Copper

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)CCI
• IUPAC Name: 2-iodoethylbenzene
• InChIKey: KVTHPKXDLVYNCH-UHFFFAOYSA-N
• INCHI: 1S/C8H9I/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2
• Isomeric SMILES: C1=CC=C(C=C1)CCI
• WGK Germany: 3
• Molecular Weight: 232.06
• Reaxy-Rn: 2040359
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2040359&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Organoiodides Hydrocarbon derivatives Alkyl iodides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Hydrocarbon derivative - Organoiodide - Organohalogen compound - Alkyl iodide - Alkyl halide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)

Discover Target: PPARG

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ALOX12 Tchem Arachidonate 12-lipoxygenase (3262 Activities)

Discover Target: ALOX12

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CASP1 Tchem Caspase-1 (6235 Activities)

Discover Target: CASP1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ALOX15 Tchem Arachidonate 15-lipoxygenase (7108 Activities)

Discover Target: ALOX15

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Lymphoblastoid cell (5959 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HSD17B10 Tchem Endoplasmic reticulum-associated amyloid beta-peptide-binding protein (20669 Activities)

Discover Target: HSD17B10

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Cruzipain (33337 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility in water: insoluble in water
• Sensitivity: air sensitive;light sensitive
• Refractive Index: 1.601
• Flash Point(°F): >230 °F
• Flash Point(°C): >110 °C
• Boil Point(°C): 122-123 °C/13 mmHg
• Molecular Weight: 232.060 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 2
• Exact Mass: 231.975 Da
• Monoisotopic Mass: 231.975 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 65.000
• 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