1,4-Cyclohexanedicarboxylic acid

Base Information

• Chemical Name: 1,4-Cyclohexanedicarboxylic acid
• CAS No.: 1076-97-7
• Molecular Formula: C₈H₁₂O₄
• Molecular Weight: 172.181
• Hs Code.: 29172090
• European Community (EC) Number: 214-068-6,210-614-2,679-605-2
• NSC Number: 61121,621
• UNII: 68QED0R44U,18W55738KH
• DSSTox Substance ID: DTXSID2038788,DTXSID901031536,DTXSID001290604
• Nikkaji Number: J70.184J,J79.750B,J79.751K
• Wikipedia: 1,4-Cyclohexanedicarboxylic_acid
• Wikidata: Q27252036,Q27264264
• ChEMBL ID: CHEMBL3187151
• Mol file: 1076-97-7.mol

Synonyms:1,4-CYCLOHEXANEDICARBOXYLIC ACID;trans-1,4-Cyclohexanedicarboxylic acid;619-82-9;1076-97-7;619-81-8;cis-1,4-Cyclohexanedicarboxylic acid;cyclohexane-1,4-dicarboxylic acid;cis-Cyclohexane-1,4-dicarboxylic acid;trans-Cyclohexane-1,4-dicarboxylic acid;cis-Hexahydroterephthalic acid;trans-1,4-Cyclohexanedicarboxybic acid;Hexahydroterephthalic acid;trans-Hexahydroterephthalic acid;1,4-Cyclohexanedicarboxylic acid, cis-;1,4-Cyclohexanedicarboxylic acid, trans-;cis-1,4-Cyclohexanedicarboxybic acid;1,4-Dicarboxycyclohexane;Terephthalic acid, hexahydro-;(1r,4r)-cyclohexane-1,4-dicarboxylic acid;1,4-cis-cyclohexanedicarboxylic acid;EINECS 214-068-6;UNII-13LBH83IU4;UNII-68QED0R44U;68QED0R44U;DTXSID2038788;UNII-18W55738KH;NSC-621;(1S,4S)-CYCLOHEXANE-1,4-DICARBOXYLIC ACID;EINECS 210-614-2;1,4-Cyclohexanedicarboxylic acid,c&t;MFCD00001465;MFCD00066203;NSC-61121;trans-1,4-Cyclohexyldicarboxylic acid;18W55738KH;1,4-Cyclohexanedicarboxylic acid, (E)-;1alpha,4alpha-Cyclohexanedicarboxylic acid;trans-1,4-Cyclohexane-1,4-dicarboxylic acid;EC 214-068-6;1,4-Cyclohexanedicarboxylic acid;CHDA;1,4-cyclohexane dicarboxylic acid;Maybridge1_003835;1,4-Cyclohexanedicarboxylic acid, cis + trans;SCHEMBL26833;SCHEMBL36093;SCHEMBL196124;13LBH83IU4;NSC621;trans-Hexahydro-p-phthalic acid;CHEMBL3187151;DTXCID0018788;SCHEMBL12735707;HMS552G07;PXGZQGDTEZPERC-UHFFFAOYSA-;NSC 621;1,4 cyclohexane dicarboxylic acid;1,4-cyclohexane-dicarboxylic acid;CHEBI:145052;DTXSID001290604;DTXSID901031536;AMY14439;NSC61121;Tox21_300649;AC8051;cis-Cyclohexane-1,4-dicarboxylicacid;MFCD00064950;NSC 61121;STK286097;AKOS000119919;AKOS006239068;AKOS015833094;2-BROMOPROPIONICACIDN-BUTYLESTER;CS-W017607;CS-W017613;DS-4537;SB11027;1,4-Cyclohexanedicarboxylic acid, 99%;1,4-trans-cyclohexane dicarboxylic acid;trans-1,4-cyclohexane dicarboxylic acid;trans-cyclohexane-l,4-dicarboxylic acid;1,4-Cyclohexanedicarboxylic acid, (Z)-;NCGC00248127-01;NCGC00248127-02;NCGC00254557-01;trans-4-Carboxycyclohexanecarboxylic acid;AS-12942;DS-14335;LS-56774;SY001850;SY011569;CAS-1076-97-7;AM20070502;AM20070550;FT-0623871;FT-0623884;FT-0632593;EN300-20569;trans-1,4-Cyclohexanedicarboxylic acid, 95%;D83393;EN300-126761;EN300-141859;AB01331427-02;A801743;A833516;A833517;A848578;A868586;A937154;W-108738;Q27252036;Q27264264;F8889-5637;F8889-8705;Z104478928;1,4-Cyclohexanedicarboxylic Acid;1,4-Cyclohexanedicarboxylic acid 100 microg/mL in Acetonitrile:Methanol;L14

Chemical Property of 1,4-Cyclohexanedicarboxylic acid

Chemical Property:

• Appearance/Colour: white fine crystalline powder
• Vapor Pressure: 0.0112mmHg at 25°C
• Melting Point: 165-168 °C
• Refractive Index: 1.457
• Boiling Point: 384.1 °C at 760 mmHg
• PKA: 4.38±0.10(Predicted)
• Flash Point: 235 °C
• PSA: 74.60000
• Density: 1.314 g/cm³
• LogP: 0.96200
• Storage Temp.: Store below +30°C.
• Water Solubility.: SOLUBLE
• XLogP3: 0.5
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 172.07355886
• Heavy Atom Count: 12
• Complexity: 169

Purity/Quality:

99% ^*data from raw suppliers

1,4-Cyclohexanedicarboxylic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 22-36
• Safety Statements: 26-36-24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1CC(CCC1C(=O)O)C(=O)O
• General Description: 1,4-Cyclohexanedicarboxylic acid (H2chdc) is a flexible dicarboxylate ligand capable of adopting different conformations and coordination modes, making it valuable in the construction of diverse metal-organic frameworks. It has been used to synthesize coordination polymers with metals like Cu^II and Pb^II, contributing to the formation of structures ranging from two-dimensional porous grids to dense networks. Its versatility in binding modes and conformational adaptability underscores its utility in designing functional materials.

Technology Process of 1,4-Cyclohexanedicarboxylic acid

There total 11 articles about 1,4-Cyclohexanedicarboxylic 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: 99.9%

terephthalic acid (100-21-0) → cyclohexane-1,4-dicarboxylic acid (619-81-8,619-82-9,1076-97-7)

Guidance literature:

With ammonium hydroxide; 1% Pd/C; hydrogen; at 90 ℃; Reagent/catalyst; Temperature;

Reference yield: 96.0%

dimethyl 1,4-cyclohexane dicarboxylate (94-60-0) → cyclohexane-1,4-dicarboxylic acid (619-81-8,619-82-9,1076-97-7)

Guidance literature:

With sulfuric acid; In water; at 100 ℃; for 3h; Reagent/catalyst; Temperature;

Reference yield: 68.0%

disodium 1,4-cyclohexanedicarboxylate → cyclohexane-1,4-dicarboxylic acid (619-81-8,619-82-9,1076-97-7)

Guidance literature:

With hydrogenchloride; at 10 ℃;

upstream raw materials:

iodomethane-d3

bis-1,4-(hydroxymethyl)cyclohexane

ethyl iodide

dimethyl 1,4-cyclohexane dicarboxylate

Downstream raw materials:

trans-1,4-cyclohexanedicarboxylic acid chloride

cyclohexane-1,4-dicarboxylic acid dipentafluorophenylester

1,4 dimethylcyclohexane

Refernces

Two-dimensional Cu^II and first Pb^II coordination polymers based on a flexible 1,4-cyclohexanedicarboxylate ligand displaying different conformations and coordination modes

10.1016/j.ica.2005.07.006

The study focuses on the synthesis and structural characterization of two novel metal-organic hybrid coordination polymers: {Cu(bpo)(chdc)(H2O)0.5}n (1) and [Pb(chdc)(H2O)]n (2). The research utilized several chemicals, including 2,5-bis(4-pyridyl)-1,3,4-oxadiazole (bpo) as a bridging ligand, 1,4-cyclohexanedicarboxylic acid (H2chdc) as a flexible ligand, and metal salts such as Cu(OAc)2·H2O and Pb(NO3)2. The purpose of these chemicals was to create coordination polymers with distinct structural frameworks: complex 1 exhibits a two-dimensional grid-like structure with large porous cavities, while complex 2 represents the first PbII complex with H2chdc, forming a close-knit network. The study highlights the role of these ligands and metal centers in influencing the conformation and coordination modes, contributing to the development of metal-organic frameworks with unique properties.