2,2-Dimethyl-3-phenylpropanenitrile

Base Information

• Chemical Name: 2,2-Dimethyl-3-phenylpropanenitrile
• CAS No.: 35863-45-7
• Molecular Formula: C₁₁H₁₃N
• Molecular Weight: 159.231
• DSSTox Substance ID: DTXSID00473033
• Nikkaji Number: J316.790I
• Wikidata: Q82302209
• Mol file: 35863-45-7.mol

Synonyms:2,2-dimethyl-3-phenylpropanenitrile;35863-45-7;SCHEMBL5784144;DTXSID00473033;GYAZXRQVMSVZQX-UHFFFAOYSA-N;MFCD21090520;2,2-dimethyl-3-phenyl propanenitrile;AKOS014712391;NS-01244;CS-0308032;EN300-105558;F2147-6111;Z1259281880

Chemical Property of 2,2-Dimethyl-3-phenylpropanenitrile

Chemical Property:

• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 159.104799419
• Heavy Atom Count: 12
• Complexity: 178

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(CC1=CC=CC=C1)C#N

Technology Process of 2,2-Dimethyl-3-phenylpropanenitrile

There total 22 articles about 2,2-Dimethyl-3-phenylpropanenitrile 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: 95.0%

potassium 2-cyano-2-methyl-propanoate (851233-80-2) + benzyl chloride (100-44-7) → 2,2-dimethyl-3-phenylpropanenitrile (35863-45-7)

Guidance literature:

With dicyclohexyl-(2',6'-dimethoxybiphenyl-2-yl)-phosphane; bis(η3-allyl-μ-chloropalladium(II)); In 1,3,5-trimethyl-benzene; at 100 ℃; for 5h; Temperature; Solvent; Reagent/catalyst;

DOI:10.1002/adsc.201200383

Reference yield: 95.0%

1-(3-phenylpropylidene)hydrazine (242466-50-8) + methyl iodide (74-88-4) → 2,2-dimethyl-3-phenylpropanenitrile (35863-45-7)

Guidance literature:

With lithium diisopropyl amide; In tetrahydrofuran; at -78 ℃; for 4h;

DOI:10.1021/jo052201x

Reference yield: 93.0%

benzyl diethyl phosphate (884-90-2) + potassium 2-cyano-2-methyl-propanoate (851233-80-2) → 2,2-dimethyl-3-phenylpropanenitrile (35863-45-7)

Guidance literature:

With dicyclohexyl-(2',6'-dimethoxybiphenyl-2-yl)-phosphane; bis(η3-allyl-μ-chloropalladium(II)); In 1,3,5-trimethyl-benzene; at 110 ℃; for 5h; Reagent/catalyst; Solvent; Temperature;

DOI:10.1002/adsc.201200383

upstream raw materials:

Isobutyronitrile

benzyl chloride

phenyllithium

2,2-dimethyl-3-phenylpropanamide

Downstream raw materials:

3,3-dimethyl-4-phenyl-2-butanone

2,2-dimethyl-3-phenylpropanoic acid

(Z)-N-(2,2-dimethyl-1-phenyl-6-(triisopropylsilyl)hex-3-en-5-yn-3-yl)acetamide

C₁₄H₁₉NO