Allyl iodide

Base Information

• Chemical Name: Allyl iodide
• CAS No.: 556-56-9
• Molecular Formula: C3H5I
• Molecular Weight: 167.977
• Hs Code.: 29033990
• European Community (EC) Number: 209-130-4
• NSC Number: 18588
• UN Number: 1723
• UNII: 46830QOA4D
• DSSTox Substance ID: DTXSID5060302
• Nikkaji Number: J2.661A
• Wikipedia: Allyl_iodide
• Wikidata: Q15311877
• Mol file: 556-56-9.mol

Synonyms:ALLYL IODIDE;556-56-9;3-Iodo-1-propene;3-iodoprop-1-ene;3-Iodopropene;1-Propene, 3-iodo-;3-Iodopropylene;Propene, 3-iodo-;UN1723;EINECS 209-130-4;NSC 18588;BRN 1697594;UNII-46830QOA4D;46830QOA4D;NSC-18588;4-01-00-00761 (Beilstein Handbook Reference);Allyliodide;C3H5I;yoduro de alilo;3-Iodopropileno;3-yodopropeno;3-iodo-propene;2-propenyl iodide;3-yodo-1-propeno;MFCD00001094;Propeno, 3-yodo-;3-iodanylprop-1-ene;3-iodo-prop-1-ene;2-Propene, 1-iodo;2-yoduro de propenilo;Allyl iodide, 98%;1-propeno, 3-yodo-;CH2CHCH2I;ALLYL IODIDE [MI];SCHEMBL13490;DTXSID5060302;Propene 3-iodo-(6CI7CI8CI);NSC18588;Allyl iodide, stabilized with copper;NA1723;AKOS009031385;UN 1723;UN-1723;BS-22308;LS-123481;Allyl iodide [UN1723] [Flammable liquid];FT-0615884;I0070;Allyl iodide [UN1723] [Flammable liquid];EN300-19803;D78530;A830736;J-802160;Q15311877;F8881-4026

Chemical Property of Allyl iodide

Chemical Property:

• Appearance/Colour: clear orange, red or red-brown liquid
• Vapor Pressure: 38mmHg at 25°C
• Melting Point: -99 °C
• Refractive Index: n20/D 1.554
• Boiling Point: 103 °C at 760 mmHg
• Flash Point: 25.5 °C
• PSA: 0.00000
• Density: 1.826 g/cm³
• LogP: 1.60740
• Storage Temp.: 2-8°C
• Sensitive.: Air & Light Sensitive
• Solubility.: alcohol: miscible(lit.)
• Water Solubility.: Soluble in alcohol, chloroform, ether, and diethyl ether. Insoluble in water.
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 167.94360
• Heavy Atom Count: 4
• Complexity: 17.2
• Transport DOT Label: Flammable Liquid Corrosive

Purity/Quality:

99% ^*data from raw suppliers

Allyl Iodide (stabilized with Copper chip) >98.0%(GC) ^*data from reagent suppliers

Safty Information:

• Pictogram(s): C
• Hazard Codes: C,T,F
• Statements: 10-34-11
• Safety Statements: 7-26-45-16

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Other Classes -> Halogenated Aliphatics, Unsaturated
• Canonical SMILES: C=CCI
• General Description: Allyl iodide (also known as 3-iodo-1-propene or allyl iodide) is utilized as an electrophile in the synthesis of substituted 3-furan-2(5H)-ones. In the described methodology, it participates in the electrophilic quenching step following the Diels-Alder reaction and lactone formation, enabling the introduction of an allyl group into the α-position of the lactone intermediate. This functionalization is part of a broader strategy to access diverse furanone derivatives, which are valuable due to their presence in bioactive natural products. The study highlights its role alongside other electrophiles in generating structurally varied compounds, though specific reactivity or yield details for allyl iodide are not explicitly discussed.

Technology Process of Allyl iodide

There total 53 articles about Allyl iodide which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 86.0%

allyl alcohol (107-18-6) → allyl iodid (556-56-9)

Guidance literature:

With diphosphorus tetraiodide; at 85 ℃; for 0.0833333h; under 0.01 Torr; Product distribution; various alcohols; other conditions of the reaction;

Reference yield: 85.0%

allyldiphenyltelluronium bromide (76065-43-5) → allyl iodid (556-56-9) + Ph2TlBr (69007-28-9)

Guidance literature:

With iodine; In chloroform; at 25 ℃; for 4h;

Reference yield: 72.0%

allyl bromide (106-95-6) + tetramethylammonium trifluoromethoxide → allyl iodid (556-56-9) + 3-fluoropropene (818-92-8) + allyl trifluoromethyl ether (140899-21-4)

Guidance literature:

With tertamethylammonium iodide; In N,N-dimethyl-formamide; at 60 ℃; for 72h;

upstream raw materials:

2-propenyl nitrate

3-formyloxy-propene

allyl alcohol

methyl iodide

Downstream raw materials:

methyl-isopropyl-allyl-carbinol

1,2-diphenyl-pent-4-en-1-one

4-allylmercapto-2,6-dimethyl-pyrylium; iodide

4-methylhept-1-en-4-ol

Refernces

Synthesis of substituted 3-furan-2(5H)-ones via an anthracene Diels-Alder sequence

10.1016/j.tetlet.2006.04.097

The research focuses on the synthesis of substituted 3-furan-2(5H)-ones, which are structural motifs found in numerous bioactive natural products. The methodology involves a Diels–Alder sequence using anthracene and maleic anhydride to form a lactone, which upon deprotonation and electrophilic quenching, yields α-substituted lactones. Key reactants include anthracene, maleic anhydride, sodium borohydride, and various electrophiles such as methyl iodide, allyl iodide, butenyl bromide, benzyl bromide, tributyltin chloride, diethyl chlorophosphate, and chlorotrimethylsilane. The experiments utilize techniques like flash vacuum pyrolysis (FVP) to convert alkylated lactones into 3-substituted furan-2(5H)-ones. The study also explores the challenges and limitations of using cyclopentadiene in such reactions and proposes an alternative route to overcome these issues. Analytical techniques such as 13C NMR and IR spectroscopy were employed to confirm the structure and successful functionalization of the synthesized compounds.

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