4-Cyanomethyltetrahydropyran

Base Information

• Chemical Name: 4-Cyanomethyltetrahydropyran
• CAS No.: 850429-50-4
• Molecular Formula: C7H11NO
• Molecular Weight: 125.17
• Hs Code.: 29329990
• European Community (EC) Number: 860-421-8
• DSSTox Substance ID: DTXSID80396034
• Wikidata: Q72506638
• Mol file: 850429-50-4.mol

Synonyms:850429-50-4;4-Cyanomethyltetrahydropyran;2-(Tetrahydro-2H-pyran-4-yl)acetonitrile;2-(oxan-4-yl)acetonitrile;(TETRAHYDRO-PYRAN-4-YL)-ACETONITRILE;tetrahydro-2H-pyran-4-ylacetonitrile;(Tetrahydropyran-4-yl)acetonitrile;2-(4-oxanyl)acetonitrile;2-(oxan-4-yl)ethanenitrile;SCHEMBL2972790;DTXSID80396034;AMY11537;MFCD04973733;AKOS011671325;AB21392;CS-W018364;GS-5708;EN300-70242;H10074;A841072;J-650331;Z979763954

Chemical Property of 4-Cyanomethyltetrahydropyran

Chemical Property:

• Vapor Pressure: 0.03mmHg at 25°C
• Refractive Index: 1.441
• Boiling Point: 244.774 °C at 760 mmHg
• Flash Point: 101.756 °C
• PSA: 33.02000
• Density: 0.974 g/cm³
• LogP: 1.32668
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 0.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 125.084063974
• Heavy Atom Count: 9
• Complexity: 118

Purity/Quality:

97% ^*data from raw suppliers

4-Cyanomethyltetrahydropyran ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1COCCC1CC#N

Technology Process of 4-Cyanomethyltetrahydropyran

There total 9 articles about 4-Cyanomethyltetrahydropyran 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: 100.0%

2-(tetrahydro-4H-pyran-4-ylidene)acetonitrile (204651-40-1) → 2-(tetrahydro-2H-pyran-4-yl)acetonitrile (850429-50-4)

Guidance literature:

With palladium 10% on activated carbon; hydrogen; acetic acid; In ethyl acetate; at 20 ℃; for 5h; under 760.051 Torr; Inert atmosphere;

DOI:10.1021/acs.jmedchem.7b01565

Reference yield: 83.0%

2-(tetrahydro-2H-pyran-4-yl)acetamide → 2-(tetrahydro-2H-pyran-4-yl)acetonitrile (850429-50-4)

Guidance literature:

at 325 ℃; for 1h; Temperature;

Reference yield: 55.0%

3-azido-2-methylbut-3-en-2-ol (1624363-23-0) + 1,3-dioxoisoindolin-2-yl tetrahydro-2H-pyran-4-carboxylate → 2-(tetrahydro-2H-pyran-4-yl)acetonitrile (850429-50-4)

Guidance literature:

With 2,6-dimethylpyridine; fac-Ir(5-Fppy)₃; sodium L-ascorbate; In acetonitrile; at 20 ℃; for 4h; Irradiation;

DOI:10.1039/c9sc01370a

upstream raw materials:

4-(bromomethyl)tetrahydro-2H-pyran

potassium cyanide

(tetrahydro-2H-pyran-4-yl)methanol

Tetrahydro-4H-pyran-4-one

Downstream raw materials:

2-(tetrahydro-2H-pyran-4-yl)acetic acid

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