2-Bibenzylcarboxylic acid

Base Information

• Chemical Name: 2-Bibenzylcarboxylic acid
• CAS No.: 4890-85-1
• Molecular Formula: C15H14O2
• Molecular Weight: 226.275
• Hs Code.: 29163990
• European Community (EC) Number: 225-511-8
• UNII: U749PF8VJ4
• DSSTox Substance ID: DTXSID50197636
• Nikkaji Number: J40.107B
• Wikidata: Q72443356
• Mol file: 4890-85-1.mol

Synonyms:Benzoicacid, o-phenethyl- (6CI,7CI,8CI);2-(2-Phenethyl)benzoic acid;2-(2-Phenylethyl)benzoic acid;2-(Phenethyl)benzoic acid;o-Phenethylbenzoic acid;

Chemical Property of 2-Bibenzylcarboxylic acid

Chemical Property:

• Appearance/Colour: white to off-white crystalline powder
• Vapor Pressure: 9.26E-06mmHg at 25°C
• Melting Point: 127-132 °C
• Refractive Index: 1.6530 (estimate)
• Boiling Point: 358.4 °C at 760 mmHg
• PKA: 4.08±0.36(Predicted)
• Flash Point: 168.8 °C
• PSA: 37.30000
• Density: 1.157 g/cm³
• LogP: 3.17000
• Storage Temp.: 2-8°C
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 226.099379685
• Heavy Atom Count: 17
• Complexity: 243

Purity/Quality:

99.9% ^*data from raw suppliers

2-BibenzylcarboxylicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 37/39-26

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC=C(C=C1)CCC2=CC=CC=C2C(=O)O

Technology Process of 2-Bibenzylcarboxylic acid

There total 39 articles about 2-Bibenzylcarboxylic 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: 97.2%

potassium 4-methyl-1-phenyl-2,6,7-trioxa-1-borabicyclo-[2.2.2]octan-1-uide + o-(2-bromoethyl)benzaldehyde (35040-52-9) → o-phenethylbenzoic acid (4890-85-1)

Guidance literature:

With dmap; dichloro bis(acetonitrile) palladium(II); bis-[(trifluoroacetoxy)iodo]benzene; In 1,4-dioxane; acetonitrile; at 70 ℃; for 24h; Temperature; Reagent/catalyst;

Reference yield: 96.0%

(Z)-3-benzylidenephthalide (4767-56-0) → o-phenethylbenzoic acid (4890-85-1)

Guidance literature:

With hydrogen; nickel; In isopropyl alcohol; at 60 ℃; under 3102.9 Torr; 20-24 h, other reagents: palladium or platinum on carbon, platinum oxide;

DOI:10.1080/00397919708004201

Reference yield: 95.0%

(E)-2-styrylbenzoic acid (5079-90-3) → o-phenethylbenzoic acid (4890-85-1)

Guidance literature:

With oxygen; guanidine nitrate; hydrazine hydrate; In ethanol; at 80 ℃; for 16h; under 760.051 Torr;

DOI:10.1039/c2cc32611f

upstream raw materials:

3-benzyl-3H-isobenzofuran-1-one

3-phenyl-isochroman-1-one

(Z)-2-(2-phenylethenyl)benzoic acid

Isoaurone

Downstream raw materials:

diphenylethane-2-carboxylic acid chloride

[2-(4-bromophenyl)ethyl]benzoic acid

3-phenethylphthalic acid

(3-Dimethyl-aminopropyl)-2-(2-phenylethyl)-benzoat

Refernces

• 1、 Chen, Hui,Jin, Weiwei,Yu, Shouyun. "Enantioselective Remote C(sp3)-H Cyanation via Dual Photoredox and Copper Catalysis". supporting information. p. 5910 - 5914. Retrieved 2020/08/12.
• 2、 -. "Synthesis method of psychotropic drug-amitriptyline intermediate compound". Paragraph 0069-0072; 0076; 0077; 0082; 0087. . Retrieved 2018/07/30.