4-Cyclohexylbenzoic acid

Base Information

• Chemical Name: 4-Cyclohexylbenzoic acid
• CAS No.: 20029-52-1
• Molecular Formula: C13H16O2
• Molecular Weight: 204.269
• Hs Code.: 29163990
• European Community (EC) Number: 243-472-5
• NSC Number: 126462
• UNII: ROT0W051KU
• DSSTox Substance ID: DTXSID00173849
• Nikkaji Number: J280.424G
• Wikidata: Q83043882
• ChEMBL ID: CHEMBL3593500
• Mol file: 20029-52-1.mol

Synonyms:4-Cyclohexylbenzoic acid;20029-52-1;4-Cyclohexyl-benzoic acid;Benzoic acid, 4-cyclohexyl-;p-cyclohexylbenzoic acid;ROT0W051KU;EINECS 243-472-5;NSC-126462;EH1;NSC126462;4cyclohexylbenzoic acid;UNII-ROT0W051KU;Oprea1_387451;SCHEMBL354930;CHEMBL3593500;DTXSID00173849;HMS1719D20;4-cyclohexylbenzoic acid, AldrichCPR;MFCD00039459;STK020874;AKOS000117588;AT23285;CCG-301939;CS-W015405;NSC 126462;4-CYCLOHEXYLPHENYLCARBOXYLIC ACID;NCGC00323465-01;AC-13413;AS-59065;FT-0618320;EN300-11611;AB01318709-02;AE-641/01665049;SR-01000061399;SR-01000061399-1;Z57052886

Chemical Property of 4-Cyclohexylbenzoic acid

Chemical Property:

• Vapor Pressure: 1.56E-05mmHg at 25°C
• Melting Point: 200 °C
• Boiling Point: 351.1 °C at 760 mmHg
• Flash Point: 163.9 °C
• PSA: 37.30000
• Density: 1.115 g/cm³
• LogP: 3.43250
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 4.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 204.115029749
• Heavy Atom Count: 15
• Complexity: 211

Purity/Quality:

97% ^*data from raw suppliers

4-Cyclohexylbenzoic Acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R36/37/38:Irritating to eyes, respiratory system and skin.
• Hazard Codes: R36/37/38:Irritating to eyes, respiratory system and skin.
• Statements: 36/37/38-52/53
• Safety Statements: 26-36/37/39-61-37

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCC(CC1)C2=CC=C(C=C2)C(=O)O

Technology Process of 4-Cyclohexylbenzoic acid

There total 33 articles about 4-Cyclohexylbenzoic 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: 87.0%

carbon monoxide (201230-82-2) + 4-bromo(cyclohexyl)benzene (25109-28-8) → 4-cyclohexylbenzoic acid (20029-52-1)

Guidance literature:

With dicobalt octacarbonyl; potassium carbonate; methyloxirane; In methanol; at 60 ℃; for 4h; under 760 Torr;

DOI:10.1007/s11167-005-0619-y

Reference yield: 78.22%

carbon dioxide (124-38-9,18923-20-1) + 4-bromo(cyclohexyl)benzene (25109-28-8) → 4-cyclohexylbenzoic acid (20029-52-1)

Guidance literature:

4-bromo(cyclohexyl)benzene; With isopropylmagnesium chloride; In tetrahydrofuran; at 60 - 65 ℃; for 2h; Inert atmosphere;

carbon dioxide; In tetrahydrofuran; at -20 - -10 ℃; for 1h; Reagent/catalyst; Inert atmosphere;

Reference yield: 68.0%

4-cyclohexylacetophenone (18594-05-3) → 4-cyclohexylbenzoic acid (20029-52-1)

Guidance literature:

With copper(l) iodide; hydroxylamine hydrochloride; oxygen; In dimethyl sulfoxide; at 100 ℃; for 10h;

DOI:10.1039/c5ob01569c

upstream raw materials:

4-cyclohexylbenzaldehyde

4-cyclohexylacetophenone

4-cyclohexyl-1-cyanobenzene

4-cyclohexylphenylmethyl alcohol

Downstream raw materials:

4-cyclohexyl-benzoic acid ethyl ester

4-cyclohexyl-benzoyl chloride

4-cyclohexylbenzoic acid methyl ester

C₂₆H₃₀O₃