4-(2-Methylpropyl)benzoyl chloride

Base Information

• Chemical Name: 4-(2-Methylpropyl)benzoyl chloride
• CAS No.: 55340-18-6
• Molecular Formula: C11H13ClO
• Molecular Weight: 196.677
• DSSTox Substance ID: DTXSID00500954
• Wikidata: Q82353011
• Mol file: 55340-18-6.mol

Synonyms:55340-18-6;4-isobutylbenzoyl chloride;4-(2-Methylpropyl)benzoyl chloride;4-iso-Butylbenzoyl chloride;SCHEMBL1966513;DTXSID00500954;APGFKFVPGXOPPO-UHFFFAOYSA-N;MFCD11111056;AKOS005215959;SY343158;4-(2-METHYLPROPYL)-BENZOYL CHLORIDE

Chemical Property of 4-(2-Methylpropyl)benzoyl chloride

Chemical Property:

• PSA: 17.07000
• LogP: 3.26410
• XLogP3: 4.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 196.0654927
• Heavy Atom Count: 13
• Complexity: 169

Purity/Quality:

99%min. ^*data from raw suppliers

4-(2-METHYLPROPYL)-BENZOYLCHLORIDE ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)CC1=CC=C(C=C1)C(=O)Cl

Technology Process of 4-(2-Methylpropyl)benzoyl chloride

There total 4 articles about 4-(2-Methylpropyl)benzoyl 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: 77.5%

oxalyl dichloride (79-37-8) + 1-phenyl-2-methylpropane (538-93-2) → 4-isobutylbenzoyl chloride (55340-18-6)

Guidance literature:

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

1-phenyl-2-methylpropane; In dichloromethane; at 20 - 25 ℃; for 1h;

DOI:10.15227/orgsyn.061.0008

Reference yield:

4-isobutylbenzoic acid (38861-88-0) → 4-isobutylbenzoyl chloride (55340-18-6)

Guidance literature:

With oxalyl dichloride; N,N-dimethyl-formamide; In dichloromethane; for 0.666667h;

DOI:10.1021/jm00394a032

Reference yield:

1-(4-isobutyl-phenyl)-ethanone (38861-78-8) → 4-isobutylbenzoyl chloride (55340-18-6)

Guidance literature:

Multi-step reaction with 2 steps

1: 38 percent / aq. sodium hypochlorite / 12 h / Heating

2: oxalyl chloride, DMF / CH₂Cl₂ / 0.67 h

With sodium hypochlorite; oxalyl dichloride; N,N-dimethyl-formamide; In dichloromethane;

DOI:10.1021/jm00394a032

upstream raw materials:

4-isobutylbenzoic acid

1-(4-isobutyl-phenyl)-ethanone

oxalyl dichloride

1-phenyl-2-methylpropane

Downstream raw materials:

2-(4-Isobutyl-benzoylamino)-pentanedioic acid

N-hydroxy-N-methyl-4-(2-methylpropyl)benzamide

1-(4-Isobutyl-phenyl)-2,2,2-tris-methylsulfanyl-ethanone

methyl 4-iso-butylbenzoate

Refernces

• 1、 Yamamoto, Jun,Kimura, Takao,Takabayashi, Yutaka,Oba, Toru,Karikomi, Michinori,Minabe, Masahiro. "Liquid crystallinity of 2-fluorenyl 4-alkylbenzoates". . p. 523 - 528. Retrieved 2007/10/03.
• 2、 Summers, James B.,Gunn, Bruce P.,Mazdiyasni, Hormoz,Goetze, Andrew M.,Young, Patrick R.,et al.. "In Vivo Characterization of Hydroxamic Acid Inhibitors of 5-Lipoxygenase". . p. 2121 - 2126. Retrieved 2007/10/02.