4'-Chlorobutyrophenone

Base Information

• Chemical Name: 4'-Chlorobutyrophenone
• CAS No.: 4981-63-9
• Molecular Formula: C10H11ClO
• Molecular Weight: 182.65
• Hs Code.: 29146990
• European Community (EC) Number: 225-631-0
• UNII: Q8PTC88P96
• DSSTox Substance ID: DTXSID50870811
• Nikkaji Number: J101.957K
• Wikidata: Q106902761
• Mol file: 4981-63-9.mol

Synonyms:4'-Chlorobutyrophenone;4981-63-9;1-(4-chlorophenyl)butan-1-one;p-Chlorobutyrophenone;1-Butanone, 1-(4-chlorophenyl)-;Butyrophenone, 4'-chloro-;4-Chlorophenyl propyl ketone;1-(4-Chlorophenyl)-1-butanone;EINECS 225-631-0;MFCD00013647;AI3-04096;SCHEMBL318783;2-PIPERIDINOPYRIDINE97;Q8PTC88P96;XLCJPQYALLFIPW-UHFFFAOYSA-;DTXSID50870811;1-(4-Chlorophenyl)-1-butanone #;NSC 76579;AKOS000120847;AS-59849;CS-0179364;FT-0635497;EN300-20849;D89428;Z104483624

Chemical Property of 4'-Chlorobutyrophenone

Chemical Property:

• Appearance/Colour: white to light beige cryst. powder or flakes
• Melting Point: 36-39 °C
• Refractive Index: 1.5169 (estimate)
• Boiling Point: 271.1 °C at 760 mmHg
• Flash Point: 139.7 °C
• PSA: 17.07000
• Density: 1.1 g/cm³
• LogP: 3.32280
• Storage Temp.: 0-10°C
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 182.0498427
• Heavy Atom Count: 12
• Complexity: 148

Purity/Quality:

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

4''-Chlorobutyrophenone ^*data from reagent suppliers

Safty Information:

• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCC(=O)C1=CC=C(C=C1)Cl
• Uses: 4'-Chlorobutyrophenone is used in the synthesis of aromatic terminal allenes and aliphatic terminal alkynes from hydrazones. 4''-Chlorobutyrophenone is used in the synthesis of aromatic terminal allenes and aliphatic terminal alkynes from hydrazones.

Technology Process of 4'-Chlorobutyrophenone

There total 24 articles about 4'-Chlorobutyrophenone 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: 97.0%

butyric acid (107-92-6) + para-chlorobenzoic acid (74-11-3) → 4-n-butanoylchlorobenzene (4981-63-9)

Guidance literature:

With manganese(II) oxide; at 50 - 270 ℃; Temperature;

Reference yield: 93.0%

1-(4-chlorophenyl)butan-1-ol (13856-86-5) → 4-n-butanoylchlorobenzene (4981-63-9)

Guidance literature:

With dihydrogen peroxide; acetic acid; sodium bromide; In water; at 60 ℃; for 2h; Inert atmosphere;

DOI:10.1055/s-0035-1560549

Reference yield: 91.0%

N'-[1-(4-chloro-phenyl)-butylidene]-N,N-dimethyl-hydrazine → 4-n-butanoylchlorobenzene (4981-63-9)

Guidance literature:

With cerium(III) chloride; silica gel; for 0.0833333h; Microwave irradiation;

DOI:10.1055/s-2001-15161

upstream raw materials:

butyryl chloride

chlorobenzene

butanoic acid anhydride

N,N,N,N,N,N-hexamethylphosphoric triamide

Downstream raw materials:

Propyl-isobutyl-(4-chlor-phenyl)-carbinol

4-n-butylchlorobenzene

3-(4-chloro-benzoyl)-2-oxo-pentanoic acid ethyl ester

1-(4-chlorophenyl)butan-1-ol

Refernces

• 1、 Hu, Deqing,Jiang, Xuefeng. "Stepwise benzylic oxygenation via uranyl-photocatalysis". supporting information. p. 124 - 129. Retrieved 2022/01/19.
• 2、 Spiegelberg, Brian,Dell'Acqua, Andrea,Xia, Tian,Spannenberg, Anke,Tin, Sergey,Hinze, Sandra,de Vries, Johannes G.. "Additive-Free Isomerization of Allylic Alcohols to Ketones with a Cobalt PNP Pincer Catalyst". supporting information. p. 7820 - 7825. Retrieved 2019/05/22.