4-(4-Hexylphenyl)benzoic Acid

Base Information

• Chemical Name: 4-(4-Hexylphenyl)benzoic Acid
• CAS No.: 59662-48-5
• Molecular Formula: C19H22O2
• Molecular Weight: 282.38
• Hs Code.: 2916399090
• European Community (EC) Number: 676-633-7
• ChEMBL ID: CHEMBL198467
• DSSTox Substance ID: DTXSID00543689
• Nikkaji Number: J256.564A
• Pharos Ligand ID: H9YSX6AMGLK6
• Wikidata: Q82420630
• Mol file: 59662-48-5.mol

Synonyms:59662-48-5;4-(4-Hexylphenyl)benzoic Acid;4-n-Hexylbiphenyl-4'-carboxylic acid;4-HEXYL-4'-CARBOXYBIPHENYL;4'-HEXYL-[1,1'-BIPHENYL]-4-CARBOXYLIC ACID;CHEMBL198467;4'-Hexylbiphenyl-4-carboxylic acid;4-Hexyl-4'-biphenylcarboxylic acid;4'-n-Hexylbiphenyl-4-carboxylic acid;Biphenyl 4-n-Hexyl-4'-Carboxylic Acid;4-N-HEXYLBIPHENYL-4-CARBOXYLIC ACID;SCHEMBL2348201;DTXSID00543689;4-Hexylbiphenyl-4'-carboxylic Acid;4'-hexyl-biphenyl-4-carboxylic acid;BDBM50475526;MFCD00143232;AKOS015839939;4-n-hexyl-biphenyl-4'-carboxylic acid;AS-62236;CS-0319743;H0711;4'-Hexyl[1,1'-biphenyl]-4-carboxylic acid;D90937

Chemical Property of 4-(4-Hexylphenyl)benzoic Acid

Chemical Property:

• Appearance/Colour: crystalline powder
• Melting Point: 222-224 °C
• Boiling Point: 437.746 °C at 760 mmHg
• PKA: 4.23±0.10(Predicted)
• Flash Point: 205.089 °C
• PSA: 37.30000
• Density: 1.061 g/cm³
• LogP: 5.17460
• XLogP3: 6.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 7
• Exact Mass: 282.161979940
• Heavy Atom Count: 21
• Complexity: 297

Purity/Quality:

98% ^*data from raw suppliers

4-(4-Hexylphenyl)benzoic Acid ^*data from reagent suppliers

Safty Information:

• Statements: 20/21-42/43-65-36/37/38
• Safety Statements: 26-36/37/39-37

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCC1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)O

Technology Process of 4-(4-Hexylphenyl)benzoic Acid

There total 2 articles about 4-(4-Hexylphenyl)benzoic 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:

4-hexyl-4'-cyanobiphenyl (41122-70-7) → 4'-hexylbiphenyl-4-carboxylic acid (59662-48-5)

Guidance literature:

With sodium hydroxide;

Reference yield:

→ 4'-hexylbiphenyl-4-carboxylic acid (59662-48-5)

Guidance literature:

analog Methode nach Mol.Cryst.liq.Cryst. 31 <1975> 275;

Reference yield: 80.0%

(1R,4R)-2-(4-hydroxybenzylidene)-p-menthan-3-one (381687-20-3) + 4'-hexylbiphenyl-4-carboxylic acid (59662-48-5) → (3R,6R)-4-(3-isopropyl-6-methyl-2-oxocyclohexylidenemethyl)phenyl-4'-hexylbiphenyl-4-carboxylate

Guidance literature:

With dmap; dicyclohexyl-carbodiimide; In water; at 20 ℃;

DOI:10.1023/B:RUCB.0000012363.37580.30

upstream raw materials:

4-hexyl-4'-cyanobiphenyl

Downstream raw materials:

4'-Hexyl-biphenyl-4-carboxylic acid 4-propoxy-phenyl ester

4-(4-n-hexylphenyl)-benzoic acid 4'-butylphenyl ester

4'-Hexyl-biphenyl-4-carboxylic acid 4-pentyloxy-phenyl ester

C₄₀H₄₆F₂O₄

Refernces