4-Pentylbenzoyl chloride

Base Information

• Chemical Name: 4-Pentylbenzoyl chloride
• CAS No.: 49763-65-7
• Molecular Formula: C12H15ClO
• Molecular Weight: 210.704
• Hs Code.: 2916399090
• European Community (EC) Number: 256-478-8
• DSSTox Substance ID: DTXSID5068520
• Nikkaji Number: J32.732H
• Wikidata: Q81995264
• Mol file: 49763-65-7.mol

Synonyms:4-Pentylbenzoyl chloride;49763-65-7;Benzoyl chloride, 4-pentyl-;p-Pentylbenzoyl chloride;4-n-Amylbenzoyl chloride;4-n-Pentylbenzoyl chloride;4-PENTYLBENZOYLCHLORIDE;EINECS 256-478-8;4-PentYl-Benzoyl Chloride;4-PENTYLBENZENE-1-CARBONYL CHLORIDE;p-(n-Amyl)benzoyl chloride;4-(n-pentyl)benzoyl chloride;SCHEMBL158152;4-pentylbenzoyl chloride (en);4-(n-pentyl)-benzoyl chloride;p-n-pentylbenzoic acid chloride;4-Pentylbenzoyl chloride, 96%;DTXSID5068520;STR01793;ZBA76365;4-(n-pentyl) benzoic acid chloride;MFCD00000700;AKOS002685613;FT-0619159;FT-0619360;A827844

Chemical Property of 4-Pentylbenzoyl chloride

Chemical Property:

• Appearance/Colour: clear light yellow liquid
• Vapor Pressure: 0.00234mmHg at 25°C
• Refractive Index: n20/D 1.53(lit.)
• Boiling Point: 288.4 °C at 760 mmHg
• Flash Point: 130.3 °C
• PSA: 17.07000
• Density: 1.063 g/cm³
• LogP: 3.79830
• Sensitive.: Moisture Sensitive
• Water Solubility.: Reacts with water.
• XLogP3: 4.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 5
• Exact Mass: 210.0811428
• Heavy Atom Count: 14
• Complexity: 171

Purity/Quality:

98%,99%, ^*data from raw suppliers

4-Pentylbenzoyl chloride 96% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R34:Causes burns.
• Hazard Codes: C
• Statements: 34
• Safety Statements: 26-36/37/39-45

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCCCCC1=CC=C(C=C1)C(=O)Cl
• Uses: 4-Pentylbenzoyl chloride was used in the synthesis of 3-O-acyl derivative by reacting with betulinic acid. Intermediates of Liquid Crystals

Technology Process of 4-Pentylbenzoyl chloride

There total 3 articles about 4-Pentylbenzoyl 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: 55.0%

oxalyl dichloride (79-37-8) + pentylbenzene (538-68-1) → 4-pentylbenzoyl chloride (49763-65-7)

Guidance literature:

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

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

DOI:10.15227/orgsyn.061.0008

Reference yield:

4-pentylbenzoic acid (26311-45-5) → 4-pentylbenzoyl chloride (49763-65-7)

Guidance literature:

With oxalyl dichloride; for 3h;

DOI:10.1021/jm00070a002

Reference yield:

→ 4-pentylbenzoyl chloride (49763-65-7)

Guidance literature:

Aus p-n-Pentyl-benzoesaeure u. SOCl2;

upstream raw materials:

oxalyl dichloride

pentylbenzene

4-pentylbenzoic acid

Downstream raw materials:

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

4-pentylbenzaldehyde

C₁₃H₁₉N₃OS

4-Pentyl-benzoic acid 4-acetyl-phenyl ester

Refernces

• 1、 Zhang, Han,Yu, Peilin,Lin, Hongwei,Jin, Zefang,Zhao, Siqi,Zhang, Yi,Xu, Qingxia,Jin, Hongwei,Liu, Zhenming,Yang, Wei,Zhang, Liangren. "The Discovery of Novel ACA Derivatives as Specific TRPM2 Inhibitors that Reduce Ischemic Injury Both in Vitro and in Vivo". . p. 3976 - 3996. Retrieved 2021/05/04.
• 2、 Xu, Xiao-Xu,Chao, Chun-Ying,Yao, Xi-Jing. "Synthesis, structure, and mesomorphism of novel liquid crystalline acrylate monomers and polymers". . p. 1 - 10. Retrieved 2016/02/19.