2-(5-Methylisoxazol-3-yl)acetonitrile

Base Information

• Chemical Name: 2-(5-Methylisoxazol-3-yl)acetonitrile
• CAS No.: 35166-41-7
• Molecular Formula: C6H6N2O
• Molecular Weight: 122.12
• Hs Code.: 2934999090
• European Community (EC) Number: 834-455-9
• DSSTox Substance ID: DTXSID901301997
• Mol file: 35166-41-7.mol

Synonyms:35166-41-7;2-(5-Methylisoxazol-3-yl)acetonitrile;2-(5-methyl-1,2-oxazol-3-yl)acetonitrile;(5-methyl-3-isoxazolyl)acetonitrile;MFCD09909633;(5-methyl-1,2-oxazol-3-yl)acetonitrile;SCHEMBL3322605;5-Methyl-3-isoxazoleacetonitrile;FMCBKOOPDBRCGZ-UHFFFAOYSA-N;DTXSID901301997;(5-methylisoxazol-3-yl)acetonitrile;STL414990;AKOS005169506;AS-62328;CS-0037928;(5-METHYL-3-ISOXAZOLYL)METHYL CYANIDE;EN300-76987;W12964;Z1192338948

Chemical Property of 2-(5-Methylisoxazol-3-yl)acetonitrile

Chemical Property:

• Melting Point: 36-39 °C
• Boiling Point: 264.1±25.0 °C(Predicted)
• PKA: -4.05±0.12(Predicted)
• PSA: 49.82000
• Density: 1.131±0.06 g/cm3(Predicted)
• LogP: 1.04908
• XLogP3: 0.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 122.048012819
• Heavy Atom Count: 9
• Complexity: 137

Purity/Quality:

98% ^*data from raw suppliers

2-(5-methyl-1,2-oxazol-3-yl)acetonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1=CC(=NO1)CC#N

Technology Process of 2-(5-Methylisoxazol-3-yl)acetonitrile

There total 3 articles about 2-(5-Methylisoxazol-3-yl)acetonitrile 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%

→ 2-(5-methylisoxazol-3-yl)acetonitrile (35166-41-7)

Guidance literature:

Reference yield: 24.0%

3-chloromethyl-5-methylisoxazole (35166-37-1) + sodium cyanide (143-33-9,25596-52-5) → 2-(5-methylisoxazol-3-yl)acetonitrile (35166-41-7)

Guidance literature:

With N-benzyl-N,N,N-triethylammonium chloride; In dichloromethane; water; for 16h; Heating / reflux;

Reference yield:

3-chloromethyl-5-methylisoxazole (35166-37-1) + sodium cyanide (773837-37-9) → 2-(5-methylisoxazol-3-yl)acetonitrile (35166-41-7)

Guidance literature:

In dimethyl sulfoxide; at 20 ℃;

upstream raw materials:

3-chloromethyl-5-methylisoxazole

sodium cyanide

sodium cyanide

Downstream raw materials:

(5-methyl-1,2-oxazol-3-yl)acetic acid

(5-methyl-isoxazol-3-yl)-acetic acid ethyl ester