4-Hexylbenzoyl chloride

Base Information

• Chemical Name: 4-Hexylbenzoyl chloride
• CAS No.: 50606-95-6
• Molecular Formula: C13H17ClO
• Molecular Weight: 224.73
• Hs Code.: 29163900
• European Community (EC) Number: 256-647-6
• DSSTox Substance ID: DTXSID7068558
• Nikkaji Number: J32.730A
• Wikidata: Q81995312
• Mol file: 50606-95-6.mol

Synonyms:4-Hexylbenzoyl chloride;50606-95-6;4-n-Hexylbenzoyl chloride;Benzoyl chloride, 4-hexyl-;p-Hexylbenzoyl chloride;EINECS 256-647-6;4-n-Hexylbenzoylchloride;4-hexylbenzoylchloride;4-hexylbenzoyl chloride (en);4-Hexylbenzoyl chloride, 98%;SCHEMBL1020543;DTXSID7068558;para-n-hexyl benzoic acid chloride;MFCD00000701;AKOS002685611;AS-77206;FT-0618590

Chemical Property of 4-Hexylbenzoyl chloride

Chemical Property:

• Appearance/Colour: clear yellow to light brown liquid
• Vapor Pressure: 0.000835mmHg at 25°C
• Refractive Index: n20/D 1.5256(lit.)
• Boiling Point: 305.2 °C at 760 mmHg
• Flash Point: 140 °C
• PSA: 17.07000
• Density: 1.046 g/cm³
• LogP: 4.18840
• Sensitive.: Moisture Sensitive
• XLogP3: 5.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 6
• Exact Mass: 224.0967929
• Heavy Atom Count: 15
• Complexity: 183

Purity/Quality:

99% ^*data from raw suppliers

4-Hexylbenzoyl chloride 98% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): C
• 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: CCCCCCC1=CC=C(C=C1)C(=O)Cl
• Uses: 4-Hexylbenzoyl chloride was used in the synthesis of 6,6′-bis(hexylbenzoylamino)-2,2′-bipyridine (LH2).

Technology Process of 4-Hexylbenzoyl chloride

There total 6 articles about 4-Hexylbenzoyl 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: 80.3%

oxalyl dichloride (79-37-8) + hexylbenzene (1077-16-3) → 4-hexylbenzoyl chloride (50606-95-6)

Guidance literature:

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

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

DOI:10.15227/orgsyn.061.0008

Reference yield:

4-hexylbenzoic acid (21643-38-9) → 4-hexylbenzoyl chloride (50606-95-6)

Guidance literature:

With thionyl chloride; In benzene; Heating;

DOI:10.1016/0039-128X(83)90101-0 DOI:10.1007/BF01373550

Reference yield:

benzene (71-43-2,26181-88-4,54682-86-9,13967-78-7,174973-66-1) → 4-hexylbenzoyl chloride (50606-95-6)

Guidance literature:

Multi-step reaction with 3 steps

1: aluminum (III) chloride / dichloromethane / 0.5 h / 0 - 20 °C

2: trifluoroacetic acid; triethylsilane / 48 h / 20 °C

3: aluminum (III) chloride / dichloromethane / 0.5 h / Cooling with ice

With triethylsilane; aluminum (III) chloride; trifluoroacetic acid; In dichloromethane;

upstream raw materials:

oxalyl dichloride

hexylbenzene

4-hexylbenzoic acid

benzene

Downstream raw materials:

4-Hexyl-thiobenzoic acid S-(4-propyl-phenyl) ester

4-hexylbenzaldehyde

norethisterone 4-hexylbenzoate

4-Hexyl-benzoic acid 4-(2,2-dicyano-vinyl)-phenyl ester

Refernces

• 1、 -. "Benzyltin pyrimidine derivatives, their preparation and their use as medicaments". Paragraph 0090; 0091. . Retrieved 2017/01/19.
• 2、 Ishida, Naoki,Nakanishi, Yuuta,Moriya, Taisaku,Murakami, Masahiro. "Synthesis of phenanthridinones and phenanthridine derivatives through palladium-catalyzed oxidative CH coupling of benzanilides". supporting information; experimental part. p. 1047 - 1049. Retrieved 2011/12/05.