4'-(Octyloxy)-[1,1'-biphenyl]-4-carboxylic acid

Base Information

• Chemical Name: 4'-(Octyloxy)-[1,1'-biphenyl]-4-carboxylic acid
• CAS No.: 59748-18-4
• Molecular Formula: C21H26O3
• Molecular Weight: 326.436
• Hs Code.: 2918990090
• DSSTox Substance ID: DTXSID30384365
• Nikkaji Number: J1.497.473C
• Wikidata: Q82176465
• Pharos Ligand ID: AZFRDHNWUDWB
• ChEMBL ID: CHEMBL470587
• Mol file: 59748-18-4.mol

Synonyms:59748-18-4;4'-(OCTYLOXY)-[1,1'-BIPHENYL]-4-CARBOXYLIC ACID;4-(4-octoxyphenyl)benzoic Acid;4'-octyloxy-4-biphenylcarboxylic acid;4-n-octyloxybiphenyl-4'-carboxylic acid;CHEMBL470587;4'-(octyloxy)biphenyl-4-carboxylic acid;SCHEMBL641904;DTXSID30384365;4-[4-Octyloxyphenyl]benzoic acid;YNBBQLUKHHSKPW-UHFFFAOYSA-N;4-(4-octyloxyphenyl) benzoic acid;4-octyloxybiphenyl-4'carboxylic acid;BDBM50413253;MFCD00192369;STK059488;4'-octyloxy-4-biphenycarboxylic acid;4-(4'-n-octyloxyphenyl)benzoic acid;4'-octyloxybiphenyl-4-carboxylic acid;4-octyloxybiphenyl-4' carboxylic acid;4-octyloxybiphenyl-4'-carboxylic acid;AKOS005387095;4'-octyloxy-biphenyl-4-carboxylic acid;4'-(octyloxy)-4-biphenylcarboxylic acid;4'-n-Octyloxybiphenyl-4-carboxylic acid;AS-76509;4'-(octyloxy)-4-biphenyl-carboxylic acid;CS-0360185;4'-n-octyloxy-[1,1'-biphenyl]-4-ylcarboxylic acid;4'-n-octyloxy[1,1'-biphenyl]-4-ylcarboxylic acid;4'-(OCTYLOXY)-[1,1'-BIPHENYL]-4-CARBOXYLICACID

Chemical Property of 4'-(Octyloxy)-[1,1'-biphenyl]-4-carboxylic acid

Chemical Property:

• Melting Point: 183.7-184.6 °C
• Boiling Point: 483.3 °C at 760 mmHg
• PKA: 4.28±0.10(Predicted)
• Flash Point: 165.8 °C
• PSA: 46.53000
• Density: 1.063 g/cm³
• LogP: 5.79110
• XLogP3: 6.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 10
• Exact Mass: 326.18819469
• Heavy Atom Count: 24
• Complexity: 339

Purity/Quality:

98%Min ^*data from raw suppliers

4-N-OCTYLOXYBIPHENYL-4'-CARBOXYLIC ACID 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCCOC1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)O

Technology Process of 4'-(Octyloxy)-[1,1'-biphenyl]-4-carboxylic acid

There total 19 articles about 4'-(Octyloxy)-[1,1'-biphenyl]-4-carboxylic 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: 95.0%

4'-octyloxy-biphenyl-4-carboxylic acid methyl ester (61922-30-3) → 4'-octyloxy(1,1'-biphenyl)-4-carboxylic acid (59748-18-4)

Guidance literature:

4'-octyloxy-biphenyl-4-carboxylic acid methyl ester; With water; potassium hydroxide; In ethanol; for 26h; Reflux;

With hydrogenchloride; In ethanol; water; at 20 ℃;

DOI:10.1080/15421400802219254

Reference yield: 74.0%

1-bromo-octane (111-83-1) + methyl 4'-hydroxy-4-biphenylcarboxylate (40501-41-5) → 4'-octyloxy(1,1'-biphenyl)-4-carboxylic acid (59748-18-4)

Guidance literature:

1-bromo-octane; methyl 4'-hydroxy-4-biphenylcarboxylate; With potassium carbonate; In butanone; for 6h; Heating;

With potassium hydroxide; In ethanol; water; for 0.5h; Heating;

With hydrogenchloride; In water; for 3h; Heating;

DOI:10.1080/15421400490427421

Reference yield: 73.5%

1-bromo-octane (111-83-1) + 4'-Hydroxybiphenyl-4-carboxylic acid (58574-03-1) → 4'-octyloxy(1,1'-biphenyl)-4-carboxylic acid (59748-18-4)

Guidance literature:

1-bromo-octane; 4'-Hydroxybiphenyl-4-carboxylic acid; With potassium hydroxide; In ethanol; water; for 24h; Inert atmosphere; Reflux;

With hydrogenchloride; In ethanol; water; pH=6;

DOI:10.1016/j.tet.2012.02.015

upstream raw materials:

4-octyloxy-4'-cyanobiphenyl

1-bromo-octane

4'-Hydroxybiphenyl-4-carboxylic acid

4'-Octyloxy-biphenyl-4-carboxylic acid amide

Refernces

• 1、 Tun Nur Iskandar, Nur Amanina Juniasari,Guan-Yeow, Yeap,Maeta, Nobuyuki,Ito, Masato M.,Nakamura, Yoshiyuki,Gas, Katarzyna,Sawicki, Maciej. "Anisotropic and magnetic properties in non-metal and non-radical organic aggregates of tri-substituted phenyl derivatives". . p. 210 - 217. Retrieved 2019/12/25.
• 2、 Yao, Jianzhong,Liu, Hongming,Zhou, Ting,Chen, Hai,Miao, Zhenyuan,Dong, Guoqiang,Wang, Shengzheng,Sheng, Chunquan,Zhang, Wannian. "Total synthesis and structure-activity relationships of caspofungin-like macrocyclic antifungal lipopeptides". supporting information; experimental part. p. 3074 - 3085. Retrieved 2012/06/01.