2-Cyano-N-phenylacetamide

Base Information

• Chemical Name: 2-Cyano-N-phenylacetamide
• CAS No.: 621-03-4
• Molecular Formula: C9H8 N2 O
• Molecular Weight: 160.175
• Hs Code.: 2926909090
• European Community (EC) Number: 210-666-6
• NSC Number: 6313
• UNII: 7EXD3TBU3Z
• DSSTox Substance ID: DTXSID0060727
• Nikkaji Number: J95.783F
• Wikidata: Q81989170
• ChEMBL ID: CHEMBL3334609
• Mol file: 621-03-4.mol

Synonyms:2-Cyano-N-phenylacetamide;2-Cyanoacetanilide;621-03-4;Acetamide, 2-cyano-N-phenyl-;N-Phenylcyanoacetamide;alpha-Cyanoacetanilide;2-cyano-N-phenyl-acetamide;Acetanilide, 2-cyano-;cyanoacetanilide;Cyanoacetic acid anilide;MFCD00019840;2-Cycno-N-phenylacetamide;NSC 6313;NSC-6313;EINECS 210-666-6;NSC6313;2-cyano-acetanilide;N-phenyl cyanoacetamide;.alpha.-Cyanoacetanilide;Maybridge1_001575;7EXD3TBU3Z;N-Phenyl-2-cyanoacetamide;phenylcarbamoyl-acetonitrile;SCHEMBL1260216;CHEMBL3334609;DTXSID0060727;HMS545P13;CCG-52742;STK398313;AKOS000313651;SB75769;SY043058;BB 0218356;C2894;CS-0150044;FT-0632599;EN300-01325;9B-046;SR-01000641954-1;Z56813510

Chemical Property of 2-Cyano-N-phenylacetamide

Chemical Property:

• Vapor Pressure: 1.15E-06mmHg at 25°C
• Melting Point: 198-202 °C
• Refractive Index: 1.5570 (estimate)
• Boiling Point: 401.8°C at 760 mmHg
• PKA: -1.03±0.10(Predicted)
• Flash Point: 196.8°C
• PSA: 52.89000
• Density: 1.209g/cm³
• LogP: 1.61178
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 160.063662883
• Heavy Atom Count: 12
• Complexity: 198

Purity/Quality:

97% ^*data from raw suppliers

2-Cyanoacetanilide >98.0%(GC) ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 20/21/22
• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2-Cyano-N-phenylacetamide

There total 19 articles about 2-Cyano-N-phenylacetamide 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: 98.0%

aniline (62-53-3) + ethyl 2-cyanoacetate (105-56-6) → cyanoacetanilide (621-03-4)

Guidance literature:

In neat (no solvent); at 180 - 190 ℃;

DOI:10.1007/BF00515022

Reference yield: 94.0%

cyclohexylamine (108-91-8,157973-60-9) + cyanoacetic acid (372-09-8) → cyanoacetanilide (621-03-4)

Guidance literature:

With sodium ethanolate; In ethanol; at 20 ℃; for 72h;

DOI:10.1021/acs.jmedchem.6b01285

Reference yield: 92.0%

cyanoacetic acid (372-09-8) + aniline (62-53-3) → cyanoacetanilide (621-03-4)

Guidance literature:

cyanoacetic acid; With phosphorus pentachloride; In dichloromethane; for 0.5h; Reflux;

aniline; In dichloromethane; for 2h; Reflux;

upstream raw materials:

Benzoylacetonitrile

phenyl isocyanate

cyanoacetic acid

potassium cyanide

Downstream raw materials:

3-amino-propionanilide

(E)-3-(benzo[d][1,3]dioxol-5-yl)-2-cyano-N-phenylacrylamide

2-cyano-3ξ-(6-nitro-benzo[1,3]dioxol-5-yl)-acrylic acid anilide

α-cyanobenzoylacetanilide