4-(3-Cyanopropyl)benzoic acid

Base Information

• Chemical Name: 4-(3-Cyanopropyl)benzoic acid
• CAS No.: 15473-89-9
• Molecular Formula: C11H11 N O2
• Molecular Weight: 189.2105
• NSC Number: 112532
• DSSTox Substance ID: DTXSID40296900
• Wikidata: Q82037705
• Mol file: 15473-89-9.mol

Synonyms:15473-89-9;4-(3-cyanopropyl)benzoic acid;NSC112532;SCHEMBL6480448;DTXSID40296900;NSC-112532

Chemical Property of 4-(3-Cyanopropyl)benzoic acid

Chemical Property:

• Vapor Pressure: 4.26E-07mmHg at 25°C
• Boiling Point: 399.4°C at 760 mmHg
• Flash Point: 195.4°C
• Density: 1.173g/cm³
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 189.078978594
• Heavy Atom Count: 14
• Complexity: 233

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1CCCC#N)C(=O)O

Technology Process of 4-(3-Cyanopropyl)benzoic acid

There total 3 articles about 4-(3-Cyanopropyl)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: 89.0%

4-(3-cyanopropyl)cyclohexa-1,5-diene-1,4-dicarboxylic acid → 4-(3-cyanopropyl)benzoic acid (15473-89-9)

Guidance literature:

With chlorosulfonic acid; In dichloromethane; at 0 ℃;

DOI:10.1002/ejoc.201200823

Reference yield: 75.0%

4-(3-Bromo-propyl)-benzoic acid (6309-79-1) + sodium cyanide (143-33-9,25596-52-5) → 4-(3-cyanopropyl)benzoic acid (15473-89-9)

Guidance literature:

In dimethyl sulfoxide; Heating;

DOI:10.1016/j.bmc.2007.10.077

Reference yield: 75.0%

→ 4-(3-cyanopropyl)benzoic acid (15473-89-9)

Guidance literature:

upstream raw materials:

4-(3-Bromo-propyl)-benzoic acid

sodium cyanide

Downstream raw materials:

C₂₉H₄₇N₃O