ACETYLMALONONITRILE

Base Information

• Chemical Name: ACETYLMALONONITRILE
• CAS No.: 1187-11-7
• Molecular Formula: C5H4N2O
• Molecular Weight: 108.09800
• Hs Code.: 2926909090
• European Community (EC) Number: 624-773-4
• DSSTox Substance ID: DTXSID30392662
• Nikkaji Number: J1.275.202D
• Wikidata: Q82191027
• Mol file: 1187-11-7.mol

Synonyms:acetylmalonodinitrile;Acetylmalonsaeure-dinitril (2-Cyan-3-hydroxy-but-2-ensaeure-nitril);Acetyl-malodinitril;Acetylmalononitrile;Propanedinitrile,acetyl;Aceto-malondinitril;Acetyl-malononitril;

Chemical Property of ACETYLMALONONITRILE

Chemical Property:

• Vapor Pressure: 3.45mmHg at 25°C
• Melting Point: 138-141oC(lit.)
• Boiling Point: 152.7oC at 760 mmHg
• Flash Point: 46.2oC
• PSA: 64.65000
• Density: 1.133g/cm3
• LogP: 0.23876
• XLogP3: -0.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 108.032362755
• Heavy Atom Count: 8
• Complexity: 173

Purity/Quality:

98%,99%, ^*data from raw suppliers

Acetylmalononitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 20/21/22-36/37/38
• Safety Statements: 26-37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)C(C#N)C#N

Technology Process of ACETYLMALONONITRILE

There total 3 articles about ACETYLMALONONITRILE 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: 70.0%

acetyl chloride (75-36-5) + malononitrile (109-77-3) → acetylmalonodinitrile (1187-11-7)

Guidance literature:

malononitrile; With sodium hydride; In tetrahydrofuran; at -10 - 0 ℃; for 2h;

acetyl chloride; In tetrahydrofuran; at -5 - 0 ℃; for 8h;

DOI:10.1021/acs.jmedchem.1c01583

Reference yield:

acetyl chloride (75-36-5) → acetylmalonodinitrile (1187-11-7)

Guidance literature:

With diethyl ether;

Reference yield:

→ acetylmalonodinitrile (1187-11-7)

Guidance literature:

entspr. Cyanessigester, entspr. Anhydrid, K2CO3;

upstream raw materials:

acetyl chloride

malononitrile

Downstream raw materials:

5-amino-3-methyl-1-phenyl-1H-pyrazole-4-carbonitrile

1,3-dimethyl-5-amino-1H-pyrazole-4-carbonitrile

5-amino-3-methyl-1H-pyrazole-4-carbonitrile

4-amino-3-methyl-1-phenylpyrazolo<3,4-d>pyrimidine