4-Isopropylbenzoyl chloride

Base Information

• Chemical Name: 4-Isopropylbenzoyl chloride
• CAS No.: 21900-62-9
• Molecular Formula: C10H11 Cl O
• Molecular Weight: 182.65
• Hs Code.: 2916399090
• European Community (EC) Number: 673-229-2
• DSSTox Substance ID: DTXSID50374804
• Nikkaji Number: J2.438.762C
• Wikidata: Q82163368
• Mol file: 21900-62-9.mol

Synonyms:4-Isopropylbenzoyl chloride;21900-62-9;4-(1-methylethyl)benzoyl chloride;4-propan-2-ylbenzoyl chloride;4-(1-METHYLETHYL)-BENZOYL CHLORIDE;4-iso-Propylbenzoyl chloride;4-isopropyl-benzoyl chloride;p-isopropylbenzoyl chloride;4-Isopropylbenzoylchloride;rho-isopropylbenzoyl chloride;4-isopropyl benzoyl chloride;SCHEMBL1505402;p-Isopropylbenzoic acid chloride;4-isopropylbenzoic acid chloride;4-(propan-2-yl)benzoyl chloride;DTXSID50374804;LBSYWDTVBUZMCM-UHFFFAOYSA-N;WAA90062;MFCD03424703;FS-5742;E85571;J-014340;4-(1-METHYLETHYL)-BENZOYL CHLORIDE, 4-propan-2-ylbenzoyl chloride

Chemical Property of 4-Isopropylbenzoyl chloride

Chemical Property:

• Boiling Point: 121 °C(Press: 10 Torr)
• PSA: 17.07000
• Density: 1.100±0.06 g/cm3(Predicted)
• LogP: 3.18900
• Sensitive.: Moisture Sensitive
• XLogP3: 4.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 182.0498427
• Heavy Atom Count: 12
• Complexity: 157

Purity/Quality:

97% ^*data from raw suppliers

4-(1-Methylethyl)benzoylChloride ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 4-Isopropylbenzoyl chloride

There total 4 articles about 4-Isopropylbenzoyl 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:

p-isopropylbenzoic acid (536-66-3) → p-isopropylbenzoyl chloride (21900-62-9)

Guidance literature:

With thionyl chloride; at 60 ℃; Rate constant;

Reference yield:

4-iodocumene (17356-09-1) + butyryl chloride (141-75-3) → p-isopropylbenzoyl chloride (21900-62-9)

Guidance literature:

With 1,4-diaza-bicyclo[2.2.2]octane; tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; In toluene; at 100 ℃; for 16h; Sealed tube; Inert atmosphere;

DOI:10.1002/anie.202005891

Reference yield:

(4-isopropylbenzaldehyde) (122-03-2) → p-isopropylbenzoyl chloride (21900-62-9)

Guidance literature:

With tert.-butylhydroperoxide; N-chloro-succinimide; tris(2,2'-bipyridyl)ruthenium dichloride; In acetonitrile; at 20 ℃; for 24h; Sealed tube; Irradiation;

DOI:10.1021/acs.joc.5b02726

upstream raw materials:

p-isopropylbenzoic acid

(4-isopropylbenzaldehyde)

4-iodocumene

butyryl chloride

Downstream raw materials:

(4-isopropylphenyl)-piperidin-1-ylmethanone

1-(4-isopropyl-benzoyloxy)-3-(2-methyl-piperidino)-propane; hydrochloride

p-isopropylbenzoic acid methyl ester

ethyl 4-isopropylbenzoate