2-Cyanobutanoic acid

Base Information

• Chemical Name: 2-Cyanobutanoic acid
• CAS No.: 51789-75-4
• Molecular Formula: C5H7 N O2
• Molecular Weight: 113.116
• Hs Code.: 2926909090
• NSC Number: 80742
• DSSTox Substance ID: DTXSID70292192
• Nikkaji Number: J89.646B
• Mol file: 51789-75-4.mol

Synonyms:2-cyanobutanoic acid;51789-75-4;1-Cyanopropane-1-carboxylic acid;Butanoic acid, 2-cyano-;Cyanbuttersaure;2-cyanobutanoicacid;NSC80742;1-cyanopropanecarboxylic acid;SCHEMBL70684;DTXSID70292192;XNINAOUGJUYOQX-UHFFFAOYSA-N;CCG-40379;MFCD14544817;NSC-80742;AKOS012576352;CS-0453198;EN300-150120;Z1117899421

Chemical Property of 2-Cyanobutanoic acid

Chemical Property:

• Vapor Pressure: 0.0025mmHg at 25°C
• Boiling Point: 266.4°Cat760mmHg
• PKA: 2.56±0.10(Predicted)
• Flash Point: 114.9°C
• PSA: 61.09000
• Density: 1.137g/cm³
• LogP: 0.62078
• XLogP3: 0.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 113.047678466
• Heavy Atom Count: 8
• Complexity: 133

Purity/Quality:

99% ^*data from raw suppliers

1-Cyanopropane-1-carboxylicacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(C#N)C(=O)O

Technology Process of 2-Cyanobutanoic acid

There total 3 articles about 2-Cyanobutanoic acid 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:

propyl cyanide (109-74-0) + carbon dioxide (124-38-9,18923-20-1) → 1-cyano-propane-1-carboxylic acid (51789-75-4)

Guidance literature:

With tetrabutylammonium tetrafluoroborate; Electrolysis;

DOI:10.1016/j.tetlet.2006.01.113

Reference yield:

ethyl-cyano-malonic acid diethyl ester → 1-cyano-propane-1-carboxylic acid (51789-75-4)

Guidance literature:

With potassium hydroxide;

Reference yield:

2-Bromobutyric acid (80-58-0) + potassium cyanide (151-50-8) → 1-cyano-propane-1-carboxylic acid (51789-75-4)

Guidance literature:

With ethanol;

upstream raw materials:

2-Bromobutyric acid

potassium cyanide

propyl cyanide

carbon dioxide

Downstream raw materials:

(2-cyano-butyryl)-urea

1-hydroxymethyl-cyclopropanecarbonitrile

(2S)-(1S,2R,4R)-10-(Dicyclohexylsulfamoyl)isobornyl 2-benzyl-2-cyanobutanoate

(2S)-(1'S,2'R,4'R)-10'-(dicyclohexylsulfamoyl)isobornyl-2-cyano-2-ethyl-4-pentenoate

Refernces