2,2-Dideuterio-2-phenylacetonitrile

Base Information

• Chemical Name: 2,2-Dideuterio-2-phenylacetonitrile
• CAS No.: 935-66-0
• Molecular Formula: C8H5 D2 N
• Molecular Weight: 119.134
• European Community (EC) Number: 694-276-5
• DSSTox Substance ID: DTXSID60480783
• Wikidata: Q82315854
• Mol file: 935-66-0.mol

Synonyms:935-66-0;2,2-dideuterio-2-phenylacetonitrile;Phenyl(~2~H_2_)acetonitrile;a,a-dideuteriobenzyl cyanide;DTXSID60480783;Benzyl cyanide-2,2-d2, 98 atom % D

Chemical Property of 2,2-Dideuterio-2-phenylacetonitrile

Chemical Property:

• Melting Point: -24 °C(lit.)
• Boiling Point: 233-234 °C(lit.)
• Flash Point: 102 °C
• PSA: 23.79000
• Density: 1.032 g/mL at 25 °C
• LogP: 1.75268
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 119.070402719
• Heavy Atom Count: 9
• Complexity: 114

Purity/Quality:

98% ^*data from raw suppliers

Benzeneacetonitrile-d2 ^*data from reagent suppliers

Safty Information:

• Hazard Codes: T+
• Statements: 22-24-26
• Safety Statements: 28-36/37-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)CC#N
• Isomeric SMILES: [2H]C([2H])(C#N)C1=CC=CC=C1

Technology Process of 2,2-Dideuterio-2-phenylacetonitrile

There total 4 articles about 2,2-Dideuterio-2-phenylacetonitrile 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: 91.0%

phenylacetonitrile (140-29-4) → phenylacetonitrile-α,α-d2 (935-66-0)

Guidance literature:

With water-d2; potassium carbonate; at 50 ℃; for 24h;

Reference yield:

benzyl-d2 chloride (33712-34-4) + tetraethylammoniumcyanide (13435-20-6) → phenylacetonitrile-α,α-d2 (935-66-0)

Guidance literature:

In water; dimethyl sulfoxide; at 30 ℃; Rate constant; secondary α deuterium kinetic isotope effects for the S_N2 reactions between p-substituted benzyl chlorides and cyanide ion;

DOI:10.1021/ja962088f

Reference yield:

C8H5(2)HN(1-)*Li(1+) → phenylacetonitrile-α,α-d2 (935-66-0)

Guidance literature:

With water-d2;

upstream raw materials:

phenylacetonitrile

benzyl-d2 chloride

tetraethylammoniumcyanide

Downstream raw materials:

2,2-dideuterio-2-phenylethylamine

2,2-dideuterio-2-phenyl-acetic acid

α,α-d₂-benzyltrimethylsilane

<2-²H₂>-p-nitrophenylacetic acid

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