1-Cyanocyclopropanecarboxylic acid

Base Information

• Chemical Name: 1-Cyanocyclopropanecarboxylic acid
• CAS No.: 6914-79-0
• Molecular Formula: C5H5NO2
• Molecular Weight: 111.1
• Hs Code.: 2926909090
• European Community (EC) Number: 625-962-4
• DSSTox Substance ID: DTXSID70369813
• Nikkaji Number: J1.220.391H
• Wikidata: Q72458027
• ChEMBL ID: CHEMBL247765
• Mol file: 6914-79-0.mol

Synonyms:1-cyanocyclopropanecarboxylic acid;6914-79-0;1-Cyano-1-cyclopropanecarboxylic acid;1-cyanocyclopropane-1-carboxylic Acid;1-Cyano-cyclopropanecarboxylic acid;MFCD00190651;Cyclopropanecarboxylic acid, 1-cyano-;cyanocyclopropanecarboxylic acid;Cyclopropane, 4;SCHEMBL248308;CHEMBL247765;1-cyanocyclopropanecarboxylicacid;BDBM82143;DTXSID70369813;KSJJMSKNZVXAND-UHFFFAOYSA-N;1-cyanocyclopropane-carboxylic acid;CS-D0590;1-Cyano-1-cyclopropanecarboxylicacid;1-Cyano-cyclo-propanecarboxylic acid;STK503622;AKOS000266643;1-cyano-1-cyclopropane carboxylic acid;1-cyano-1-cyclopropane-carboxylic acid;1-cyano-cyclopropane-1-carboxylic acid;AB91792;FG-0700;SY001444;1-Cyano-1-cyclopropanecarboxylic acid, 97%;FT-0649070;EN300-114082;Z825761122

Chemical Property of 1-Cyanocyclopropanecarboxylic acid

Chemical Property:

• Appearance/Colour: white to light brown crystalline powder
• Vapor Pressure: 4.8E-05mmHg at 25°C
• Melting Point: 139-146 ºC
• Refractive Index: 1.4260 (estimate)
• Boiling Point: 142 °C
• PKA: 2.31±0.20(Predicted)
• Flash Point: 150.3°C
• PSA: 61.09000
• Density: 1.3113 (rough estimate)
• LogP: 0.37478
• Storage Temp.: 2-8°C
• XLogP3: 0
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 111.032028402
• Heavy Atom Count: 8
• Complexity: 172

Purity/Quality:

97% ^*data from raw suppliers

1-Cyano-1-cyclopropanecarboxylic acid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: C
• Statements: 20/21/22-34
• Safety Statements: 26-27-36/37/39-45-25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1CC1(C#N)C(=O)O
• Uses: 1-Cyano-1-cyclopropanecarboxylic acid may be used in the synthesis of amidine-based nanomolar sphingosine kinase1 subtype-selective inhibitors.

Technology Process of 1-Cyanocyclopropanecarboxylic acid

There total 3 articles about 1-Cyanocyclopropanecarboxylic 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: 90.0%

methyl 1-cyanocyclopropanecarboxylate (6914-73-4) → 1-cyano-cyclopropanecarboxylic acid (6914-79-0)

Guidance literature:

With potassium hydroxide; In ethanol; for 1h;

DOI:10.1016/j.tet.2013.02.021

Reference yield: 64.7%

1-carbethoxy-1-cyanocyclopropane (1558-81-2) → 1-cyano-cyclopropanecarboxylic acid (6914-79-0)

Guidance literature:

With potassium hydroxide; In ethanol; at 25 ℃; for 1h;

DOI:10.1016/S0022-1139(00)00257-8

Reference yield:

→ 1-cyano-cyclopropanecarboxylic acid (6914-79-0)

Guidance literature:

Ethyl-cyanoacetat, Verb. 4, TEBA, NaOH;

DOI:10.1021/jo00908a030

upstream raw materials:

1-carbethoxy-1-cyanocyclopropane

methyl 1-cyanocyclopropanecarboxylate

Downstream raw materials:

cyclopropane-1,1-dicarboxylic acid

1-formylcyclopropanecarboxylic acid

benzyl 1-cyanocyclopropane-1-carboxylate

methyl 1-cyanocyclopropanecarboxylate