3-tert-Butyl-3-chloroacrylonitrile

Base Information

• Chemical Name: 3-tert-Butyl-3-chloroacrylonitrile
• CAS No.: 216574-58-2
• Molecular Formula: C₇H₁₀ClN
• Molecular Weight: 143.616
• Hs Code.: 2926909090
• European Community (EC) Number: 672-806-6
• Mol file: 216574-58-2.mol

Synonyms:3-chloro-4,4-dimethylpent-2-enenitrile;216574-58-2;3-tert-Butyl-3-chloroacrylonitrile;SCHEMBL6120042;MFCD00830175

Chemical Property of 3-tert-Butyl-3-chloroacrylonitrile

Chemical Property:

• Vapor Pressure: 0.46mmHg at 25°C
• Refractive Index: 1.461
• Boiling Point: 193.6°Cat760mmHg
• Flash Point: 58.2°C
• PSA: 23.79000
• Density: 1.009g/cm³
• LogP: 2.67878
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 143.0501770
• Heavy Atom Count: 9
• Complexity: 165

Purity/Quality:

97% ^*data from raw suppliers

3-Chloro-4,4-dimethylpent-2-enenitrile ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi

MSDS Files:

Useful:

• Canonical SMILES: CC(C)(C)C(=CC#N)Cl
• Isomeric SMILES: CC(C)(C)/C(=C\C#N)/Cl

Technology Process of 3-tert-Butyl-3-chloroacrylonitrile

There total 4 articles about 3-tert-Butyl-3-chloroacrylonitrile 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: 93.0%

3,3-dimethyl-butan-2-one (75-97-8) + N,N-dimethyl-formamide (68-12-2,33513-42-7) → 3-chloro-4,4-dimethylpent-2-enenitrile (216574-58-2)

Guidance literature:

N,N-dimethyl-formamide; With trichlorophosphate; at 0 - 20 ℃;

3,3-dimethyl-butan-2-one; at 40 - 75 ℃; for 4h;

With hydroxylamine hydrochloride; at 20 - 85 ℃;

Reference yield:

3,3-dimethyl-butan-2-one (75-97-8) → 3-chloro-4,4-dimethylpent-2-enenitrile (216574-58-2)

Guidance literature:

Multi-step reaction with 3 steps

1: 61 percent / POCl₃ / 5 h / 60 °C

2: NH₂OH*HCl / dimethylformamide / 8 h / 110 °C

3: Ac₂O / 18 h / Heating

With hydroxylamine hydrochloride; acetic anhydride; trichlorophosphate; In N,N-dimethyl-formamide; 1: Vilsmeier-Haack-Arnold reaction;

DOI:10.1055/s-2002-31963

Reference yield:

3-chloro-4,4-dimethylpent-2-enal (4302-24-3) → 3-chloro-4,4-dimethylpent-2-enenitrile (216574-58-2)

Guidance literature:

Multi-step reaction with 2 steps

1: NH₂OH*HCl / dimethylformamide / 8 h / 110 °C

2: Ac₂O / 18 h / Heating

With hydroxylamine hydrochloride; acetic anhydride; In N,N-dimethyl-formamide;

DOI:10.1055/s-2002-31963

upstream raw materials:

3,3-dimethyl-butan-2-one

3-chloro-4,4-dimethylpent-2-enal

N,N-dimethyl-formamide

Downstream raw materials:

methyl 3-amino-5-tert-butylthiophene-2-carboxylate

methyl 3-amino-5-tert-butylfuran-2-carboxylate

[6-(tert-butyl)selenopheno[2,3-e]pyrimidin-4-yl](3-chloro-4-fluorophenyl)amine

3-amino-5-(tert-butyl)thiophene-2-carboxamide

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