4-Heptylbenzoyl chloride

Base Information

• Chemical Name: 4-Heptylbenzoyl chloride
• CAS No.: 50606-96-7
• Molecular Formula: C14H19ClO
• Molecular Weight: 238.757
• Hs Code.: 2916399090
• European Community (EC) Number: 256-648-1
• DSSTox Substance ID: DTXSID2068559
• Nikkaji Number: J32.731J
• Wikidata: Q81995313
• Mol file: 50606-96-7.mol

Synonyms:4-Heptylbenzoyl chloride;50606-96-7;4-n-Heptylbenzoyl chloride;Benzoyl chloride, 4-heptyl-;p-Heptylbenzoyl chloride;4-N-HEPTYLBENZOYLCHLORIDE;EINECS 256-648-1;4-heptylbenzoyl chloride (en);SCHEMBL1021538;4-Heptylbenzoyl chloride, 99%;DTXSID2068559;4-n-heptyl benzoic acid chloride;MFCD00000702;AKOS002685612;4-(Hept-1-yl)benzoyl chloride 95+%;BS-43807;FT-0618578;H0792;F17022;W-105943

Chemical Property of 4-Heptylbenzoyl chloride

Chemical Property:

• Appearance/Colour: Clear colorless to brown-orange liquid
• Vapor Pressure: 0.000296mmHg at 25°C
• Refractive Index: n20/D 1.5218(lit.)
• Boiling Point: 321.5 °C at 760 mmHg
• Flash Point: 149.4 °C
• PSA: 17.07000
• Density: 1.032 g/cm³
• LogP: 4.57850
• Sensitive.: Moisture Sensitive
• XLogP3: 5.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 7
• Exact Mass: 238.1124429
• Heavy Atom Count: 16
• Complexity: 195

Purity/Quality:

98% ^*data from raw suppliers

4-Heptylbenzoyl Chloride ^*data from reagent suppliers

Safty Information:

• Pictogram(s): C
• Hazard Codes: C
• Statements: 34-36/37
• Safety Statements: 26-27-28-36/37/39-45

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCCCCCCC1=CC=C(C=C1)C(=O)Cl
• Uses: 4-Heptylbenzoyl chloride was used in the synthesis of 3-O-acyl derivative by reacting with betulinic acid.

Technology Process of 4-Heptylbenzoyl chloride

There total 3 articles about 4-Heptylbenzoyl chloride 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: 100.0%

4-heptylbenzoic acid (38350-87-7) → 4-heptylbenzoyl chloride (50606-96-7)

Guidance literature:

With thionyl chloride; for 2h; Heating;

DOI:10.1021/jo9704319

Reference yield: 79.3%

oxalyl dichloride (79-37-8) + heptylbenzene (1078-71-3) → 4-heptylbenzoyl chloride (50606-96-7)

Guidance literature:

oxalyl dichloride; With aluminum (III) chloride; In dichloromethane; for 0.0833333h;

heptylbenzene; In dichloromethane; at 20 - 25 ℃; for 1h;

DOI:10.15227/orgsyn.061.0008

Reference yield:

→ 4-heptylbenzoyl chloride (50606-96-7)

Guidance literature:

upstream raw materials:

oxalyl dichloride

heptylbenzene

4-heptylbenzoic acid

Downstream raw materials:

4-Heptyl-thiobenzoic acid S-(4-hexyl-phenyl) ester

4-heptylbenzaldehyde

Refernces

• 1、 Nguyen, T. Vu,Minrovic, Bradley M.,Melander, Roberta J.,Melander, Christian. "Identification of Anti-Mycobacterial Biofilm Agents Based on the 2-Aminoimidazole Scaffold". . p. 927 - 937. Retrieved 2019/03/26.
• 2、 Mohammad, Haroon,Mayhoub, Abdelrahman S.,Ghafoor, Adil,Soofi, Muhammad,Alajlouni, Ruba A.,Cushman, Mark,Seleem, Mohamed N.. "Discovery and characterization of potent thiazoles versus methicillin- and vancomycin-resistant Staphylococcus aureus". . p. 1609 - 1615. Retrieved 2014/03/21.