4-Chloro-4'-isopropylbutyrophenone

Base Information

• Chemical Name: 4-Chloro-4'-isopropylbutyrophenone
• CAS No.: 70289-38-2
• Molecular Formula: C13H17 Cl O
• Molecular Weight: 224.73
• European Community (EC) Number: 274-544-4
• NSC Number: 163136
• UNII: SZY13PY3ZI
• DSSTox Substance ID: DTXSID40220543
• Nikkaji Number: J288.917J
• Wikidata: Q83097814
• Mol file: 70289-38-2.mol

Synonyms:70289-38-2;4-Chloro-4'-isopropylbutyrophenone;4-chloro-1-(4-isopropylphenyl)butan-1-one;4-chloro-1-(4-propan-2-ylphenyl)butan-1-one;SZY13PY3ZI;EINECS 274-544-4;NSC-163136;4-CHLORO-1-[4-(1-METHYLETHYL)PHENYL]-1-BUTANONE;1-Butanone, 4-chloro-1-[4-(1-methylethyl)phenyl]-;1-BUTANONE, 4-CHLORO-1-(4-(1-METHYLETHYL)PHENYL)-;NSC163136;UNII-SZY13PY3ZI;SCHEMBL2923903;DTXSID40220543;gamma-Chloro-p-isopropylbutyrophenone;AKOS000346090;NSC 163136;4-Chloro-(4-isopropyl-phenyl)-butan-1-one;4-chloro-1-(4-isopropylphenyl)-1-butanone;3-CHLOROPROPYL 4-ISOPROPYLPHENYL KETONE;4-Chloro-1-(4-isopropyl-phenyl)-butan-1-one;4-Chloro-l-(4-isopropyl-phenyl)-butan-1-one;4-chloro-1- (4-isopropyl-phenyl)-butan-1-one;4-chloro-1-[4-(propan-2-yl)phenyl]butan-1-one

Chemical Property of 4-Chloro-4'-isopropylbutyrophenone

Chemical Property:

• Boiling Point: 337.9oC at 760 mmHg
• Flash Point: 194.2oC
• PSA: 17.07000
• Density: 1.043g/cm3
• LogP: 4.01170
• XLogP3: 3.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 5
• Exact Mass: 224.0967929
• Heavy Atom Count: 15
• Complexity: 193

Purity/Quality:

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

4-Chloro-4''-isopropyl-butyrophenone ^*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)CCCCl

Technology Process of 4-Chloro-4'-isopropylbutyrophenone

There total 2 articles about 4-Chloro-4'-isopropylbutyrophenone 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: 94.0%

Isopropylbenzene (98-82-8) + 4-Chlorobutanoyl chloride (4635-59-0) → 4-Chloro-1-(4-isopropyl-phenyl)-butan-1-one (70289-38-2)

Guidance literature:

4-Chlorobutanoyl chloride; With aluminum (III) chloride; In dichloromethane; at 0 - 5 ℃; for 0.5h;

Isopropylbenzene; In dichloromethane; at 5 - 10 ℃; for 0.5h;

Reference yield: 86.0%

→ 4-Chloro-1-(4-isopropyl-phenyl)-butan-1-one (70289-38-2)

Guidance literature:

Reference yield: 100.0%

4-Chloro-1-(4-isopropyl-phenyl)-butan-1-one (70289-38-2) → Succinimide (123-56-8,89963-74-6) + 1-[4-(1-Bromo-1-methyl-ethyl)-phenyl]-4-chloro-butan-1-one (169280-04-0)

Guidance literature:

With N-Bromosuccinimide; 2,2'-azobis(isobutyronitrile); In tetrachloromethane; at 20 - 90 ℃; for 0.75h; Heating / reflux; Irradiation;

upstream raw materials:

Isopropylbenzene

4-Chlorobutanoyl chloride

Downstream raw materials:

(S)-1-Cyclopropyl-1-(4-isopropyl-phenyl)-2-methanesulfinyl-ethanol

Succinimide

1-[4-(1-Bromo-1-methyl-ethyl)-phenyl]-4-chloro-butan-1-one

(4-Bromomethyl-phenyl)-cyclopropyl-methanone

Refernces

• 1、 -. "A fexofenadine and method for synthesizing intermediate". Paragraph 0047; 0048. . Retrieved 2018/04/26.
• 2、 Raghavendra,Harsha,Vinaya,Mantelingu,Rangappa. "Novel and efficient method for the synthesis of racemic fexofenadine". experimental part. p. 2296 - 2303. Retrieved 2011/07/30.