3-(2-Cyanophenyl)propanoic acid

Base Information

• Chemical Name: 3-(2-Cyanophenyl)propanoic acid
• CAS No.: 27916-43-4
• Molecular Formula: C10H9 N O2
• Molecular Weight: 175.187
• Hs Code.: 2926909090
• DSSTox Substance ID: DTXSID80496361
• Nikkaji Number: J3.663.590H
• Wikidata: Q82345155
• Mol file: 27916-43-4.mol

Synonyms:3-(2-CYANOPHENYL)PROPANOIC ACID;27916-43-4;2-Cyanobenzenepropanoic acid;SCHEMBL447652;3-(o-cyanophenyl)propionic acid;AMY5019;DTXSID80496361;ZVPSKABEFALNET-UHFFFAOYSA-N;MFCD00464857;AKOS001434380;BS-25275;CS-0197109;FT-0660175;EN300-26667;F52867;3-Amino-7-hydroxybenzo[e][1,2,4]triazine1-oxide;Z227834792

Chemical Property of 3-(2-Cyanophenyl)propanoic acid

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 127 °C
• Refractive Index: 1.565
• Boiling Point: 343.5°Cat760mmHg
• PKA: 4.50±0.10(Predicted)
• Flash Point: 161.6°C
• PSA: 61.09000
• Density: 1.21g/cm³
• LogP: 1.57548
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 175.063328530
• Heavy Atom Count: 13
• Complexity: 228

Purity/Quality:

97% ^*data from raw suppliers

3-(2-Cyanophenyl)propanoicacid 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C(=C1)CCC(=O)O)C#N

Technology Process of 3-(2-Cyanophenyl)propanoic acid

There total 15 articles about 3-(2-Cyanophenyl)propanoic 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: 99.6%

2-(2-cyanobenzyl)malonic acid → 3-(2-cyanophenyl)propionic acid (27916-43-4)

Guidance literature:

With pyridine; In 1-methyl-pyrrolidin-2-one; at 100 - 105 ℃; for 3h; Reagent/catalyst; Solvent;

Reference yield: 81.0%

cycl-isopropylidene malonate (2033-24-1) + o-formylbenzonitrile (7468-67-9) → 3-(2-cyanophenyl)propionic acid (27916-43-4)

Guidance literature:

With formic acid; triethylamine; at 0 - 85 ℃; for 4h;

Reference yield: 74.0%

formic acid (64-18-6) + 2-vinylbenzonitrile (34560-28-6) → 3-(2-cyanophenyl)propionic acid (27916-43-4)

Guidance literature:

With tris(o-methoxyphenyl)phosphine; palladium diacetate; acetic anhydride; In toluene; at 80 ℃; for 36h; regioselective reaction; Inert atmosphere; Sealed tube;

DOI:10.1021/acs.orglett.7b00507

upstream raw materials:

trans-3-(2-cyanophenyl)propenoic acid

sodium diethylmalonate

2-cyanobenzyl chloride

2-cyano-cinnamic acid

Downstream raw materials:

3-(2-cyano-phenyl)-propionic acid methyl ester

2-(2-carboxyethyl)benzoic acid

3-(2-cyano-phenyl)-propionyl chloride

3-(2-formylphenyl)propanoic acid