Benzenecarbothioic acid, 4-heptyl-, S-(4-cyanophenyl) ester

Base Information

• Chemical Name: Benzenecarbothioic acid, 4-heptyl-, S-(4-cyanophenyl) ester
• CAS No.: 64408-99-7
• Molecular Formula: C₂₁H₂₃NOS
• Molecular Weight: 337.486
• DSSTox Substance ID: DTXSID3070094
• Nikkaji Number: J453.263E
• Wikidata: Q81997271
• Mol file: 64408-99-7.mol

Synonyms:Benzenecarbothioic acid, 4-heptyl-, S-(4-cyanophenyl) ester;64408-99-7;C21H23NOS;4-Heptyl-thiobenzoic acid S-(4-cyano-phenyl) ester;DTXSID3070094;C21-H23-N-O-S;4-Heptyl(thiobenzoic acid)S-(4-cyanophenyl) ester

Chemical Property of Benzenecarbothioic acid, 4-heptyl-, S-(4-cyanophenyl) ester

Chemical Property:

• Vapor Pressure: 1.91E-09mmHg at 25°C
• Boiling Point: 481.9°C at 760 mmHg
• Flash Point: 245.2°C
• PSA: 66.16000
• Density: 1.12g/cm³
• LogP: 6.00368
• XLogP3: 7.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 9
• Exact Mass: 337.15003553
• Heavy Atom Count: 24
• Complexity: 411

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCC1=CC=C(C=C1)C(=O)SC2=CC=C(C=C2)C#N

Technology Process of Benzenecarbothioic acid, 4-heptyl-, S-(4-cyanophenyl) ester

There total 1 articles about Benzenecarbothioic acid, 4-heptyl-, S-(4-cyanophenyl) ester 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-heptylbenzoyl chloride (50606-96-7) + 4-cyanobenzenethiol (36801-01-1) → 4-Heptyl-thiobenzoic acid S-(4-cyano-phenyl) ester (64408-99-7)

Guidance literature:

With pyridine; In toluene;

upstream raw materials:

4-heptylbenzoyl chloride

4-cyanobenzenethiol