Trans-4-cyanocyclohexanecarboxylic acid

Base Information

• Chemical Name: Trans-4-cyanocyclohexanecarboxylic acid
• CAS No.: 4848-16-2
• Molecular Formula: C₈H₁₁NO₂
• Molecular Weight: 153.181
• European Community (EC) Number: 837-110-0,856-517-4
• DSSTox Substance ID: DTXSID50435944
• Nikkaji Number: J431.556A,J22.858C
• Mol file: 4848-16-2.mol

Synonyms:Trans-4-cyanocyclohexanecarboxylic acid;15177-68-1;4-cyanocyclohexane-1-carboxylic Acid;4848-16-2;4-Cyanocyclohexanecarboxylic acid;Cyclohexanecarboxylic acid, 4-cyano-, trans-;MFCD27945176;trans-4-cyanocyclohexane-1-carboxylic acid;SCHEMBL594106;SCHEMBL594107;SCHEMBL7338818;4-Cyanocyclohexylcarboxylic acid;SCHEMBL21466731;DTXSID50435944;4-cyano-cyclohexanecarboxylic acid;KJZWYCAIEUYAIW-LJGSYFOKSA-N;KJZWYCAIEUYAIW-UHFFFAOYSA-N;cis-4-cyanocyclohexanecarboxylic acid;Trans-4-cyanocyclohexanecarboxylicacid;AKOS022634975;trans-4-cyanocyclohexane carboxylic acid;AS-43240;SY260643;trans-4-cyano-cyclohexane-1-carboxylic acid;CS-0133525;CS-0379846;4alpha-Cyano-1alpha-cyclohexanecarboxylic acid;D78745;EN300-105437;A920348;A1-08120;Z1262514759

Chemical Property of Trans-4-cyanocyclohexanecarboxylic acid

Chemical Property:

• PSA: 0.00000
• LogP: 0.00000
• XLogP3: 0.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 153.078978594
• Heavy Atom Count: 11
• Complexity: 195

Purity/Quality:

97% ^*data from raw suppliers

4-Cyanocyclohexane-1-carboxylic acid 95 ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1CC(CCC1C#N)C(=O)O

Technology Process of Trans-4-cyanocyclohexanecarboxylic acid

There total 2 articles about Trans-4-cyanocyclohexanecarboxylic 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: 85.0%

trans-4-cyanocyclohexane carboxylic acid methyl ester (32529-82-1) → 4-cyano-cyclohexane carboxylic acid (4848-16-2)

Guidance literature:

With potassium hydroxide; In methanol; water;

Reference yield:

→ 4-cyano-cyclohexane carboxylic acid (4848-16-2)

Guidance literature:

Monoamid von Terephthalsaeure II, SOCl2, Kochen 30 min.;

Reference yield: 82.0%

4-cyano-cyclohexane carboxylic acid (4848-16-2) + benzyl 2-{bis[(tert-butoxy)carbonyl]amino}prop-2-enoate + trifluoroacetic acid (76-05-1) → C17H22N2O2*C2HF3O2

Guidance literature:

benzyl 2-{bis[(tert-butoxy)carbonyl]amino}prop-2-enoate; With dipotassium hydrogenphosphate; 10-(3,5-dimethoxyphenyl)-9-mesityl-1,3,6,8-tetramethoxyacridin-10-ium tetrafluoroborate; In N,N-dimethyl-formamide; for 0.333333h; Sealed tube; Inert atmosphere;

4-cyano-cyclohexane carboxylic acid; In N,N-dimethyl-formamide; at 25 ℃; for 20h; Inert atmosphere; Sealed tube; Irradiation;

trifluoroacetic acid; In dichloromethane; at 25 ℃; for 1.5h; Sealed tube;

DOI:10.1021/acs.orglett.0c00371

upstream raw materials:

trans-4-cyanocyclohexane carboxylic acid methyl ester

Downstream raw materials:

cyclohexane-1,4-dicarbonitrile