3-Ethylbenzoyl chloride

Base Information

• Chemical Name: 3-Ethylbenzoyl chloride
• CAS No.: 71527-31-6
• Molecular Formula: C9H9 Cl O
• Molecular Weight: 168.623
• DSSTox Substance ID: DTXSID30510420
• Wikidata: Q82368687
• Mol file: 71527-31-6.mol

Synonyms:3-Ethylbenzoyl chloride;71527-31-6;Benzoyl chloride,3-ethyl-;3-ETHYL-BENZOYL CHLORIDE;3-ETHYLBENZOYLCHLORIDE;SCHEMBL3890873;Benzoyl chloride,3-ethyl-(9ci);DTXSID30510420;HWJRNRRLBHDICV-UHFFFAOYSA-N;AKOS006308464

Chemical Property of 3-Ethylbenzoyl chloride

Chemical Property:

• PSA: 17.07000
• LogP: 2.62800
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 168.0341926
• Heavy Atom Count: 11
• Complexity: 145

Purity/Quality:

99% ^*data from raw suppliers

3-ETHYL-BENZOYLCHLORIDE ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC1=CC(=CC=C1)C(=O)Cl

Technology Process of 3-Ethylbenzoyl chloride

There total 2 articles about 3-Ethylbenzoyl 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:

m-ethylbenzoic acid (619-20-5) → 3-ethylbenzoyl chloride (71527-31-6)

Guidance literature:

With thionyl chloride;

Reference yield:

1-bromo-3-ethylbenzene (2725-82-8) → 3-ethylbenzoyl chloride (71527-31-6)

Guidance literature:

Multi-step reaction with 2 steps

1: hydrogenchloride; magnesium / tetrahydrofuran

2: thionyl chloride / N,N-dimethyl-formamide

With hydrogenchloride; thionyl chloride; magnesium; In tetrahydrofuran; N,N-dimethyl-formamide;

Reference yield: 50.0%

2,6-di-tert-butylphenol (128-39-2) + 3-ethylbenzoyl chloride (71527-31-6) → (3,5-Di-tert-butyl-4-hydroxy-phenyl)-(3-ethyl-phenyl)-methanone (84700-52-7)

Guidance literature:

With aluminium trichloride;

upstream raw materials:

m-ethylbenzoic acid

1-bromo-3-ethylbenzene

Downstream raw materials:

(3,5-Di-tert-butyl-4-hydroxy-phenyl)-(3-ethyl-phenyl)-methanone

C₁₅H₁₆ClN₃O

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