4-Chlorochalcone

Base Information

• Chemical Name: 4-Chlorochalcone
• CAS No.: 956-04-7
• Molecular Formula: C15H11ClO
• Molecular Weight: 242.705
• Hs Code.: 2914700090
• European Community (EC) Number: 213-476-1
• NSC Number: 636920,237974
• UNII: FLU6LN357N
• Nikkaji Number: J150.796F,J39.611G
• Wikidata: Q27116041
• Metabolomics Workbench ID: 73648
• ChEMBL ID: CHEMBL227560
• Mol file: 956-04-7.mol

Synonyms:4-Chlorochalcone;956-04-7;p-Chlorochalcone;3-(4-chlorophenyl)-1-phenylprop-2-en-1-one;(E)-3-(4-chlorophenyl)-1-phenylprop-2-en-1-one;(2E)-3-(4-chlorophenyl)-1-phenylprop-2-en-1-one;p-Chlorostyryl phenyl ketone;22252-16-0;3-(4-Chlorophenyl)-1-phenyl-2-propen-1-one;4-Chlorostyryl phenyl ketone;2-Propen-1-one, 3-(4-chlorophenyl)-1-phenyl-;(4-Chlorobenzylidene)acetophenone;trans-4-Chlorochalcone;(E)-4-Chlorochalcone;EINECS 213-476-1;4-Chlorochalcone, trans-;4-Chlorochalcone, (E)-;NSC 636920;NSC-237974;NSC-636920;C15H11ClO;BRN 1105953;FLU6LN357N;AI3-19969;CHEMBL227560;Chalcone, 4-chloro-, (E)-;CHEBI:34398;(E)-p-Chlorostyryl phenyl ketone;CMLDBU00003474;(E)-3-(4-chlorophenyl)-1-phenyl-2-propen-1-one;(E)-3-(4-chlorophenyl)-1-phenyl-prop-2-en-1-one;NSC636920;Chalcone, 4-chloro- (6CI,7CI,8CI);(2E)-3-(4-Chlorophenyl)-1-phenyl-2-propenone;2-07-00-00427 (Beilstein Handbook Reference);(2E)-3-(4-Chlorophenyl)-1-phenyl-2-propen-1-one;2-Propen-1-one, 3-(4-chlorophenyl)-1-phenyl-, (E)-;2-Propen-1-one, 3-(4-chlorophenyl)-1-phenyl-, (2E)-;NSC 2643;MFCD00016345;NSC-2643;Chalcone, 4-chloro-;4-Chloro-trans-chalcone;4-Chlorochalcone, 97%;UNII-FLU6LN357N;SCHEMBL197310;ABGIIXRNMHUKII-DHZHZOJOSA-N;BDBM50440657;NSC237974;STK361346;AKOS001377258;AKOS025310572;s12306;MS-11493;LS-123855;CS-0370920;A845348;Q27116041;Z46028359

Chemical Property of 4-Chlorochalcone

Chemical Property:

• Vapor Pressure: 4.92E-06mmHg at 25°C
• Melting Point: 113-117 °C(lit.)
• Refractive Index: 1.632
• Boiling Point: 381.9 °C at 760 mmHg
• Flash Point: 210.3 °C
• PSA: 17.07000
• Density: 1.203 g/cm³
• LogP: 4.23610
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 242.0498427
• Heavy Atom Count: 17
• Complexity: 271

Purity/Quality:

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

4-Chlorochalcone 98% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C(=O)C=CC2=CC=C(C=C2)Cl
• Isomeric SMILES: C1=CC=C(C=C1)C(=O)/C=C/C2=CC=C(C=C2)Cl

Technology Process of 4-Chlorochalcone

There total 118 articles about 4-Chlorochalcone 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: 99.0%

acetophenone (98-86-2) + para-Chlorobenzyl alcohol (873-76-7) → 3-(4-chlorophenyl)-1-phenylprop-2-en-1-one (956-04-7)

Guidance literature:

With titanium nitride; potassium hydroxide; In toluene; at 100 ℃; for 10h; Sealed tube; Irradiation;

DOI:10.1021/acscatal.9b04921

Reference yield: 92.0%

4-chlorobenzaldehyde (104-88-1) + phenylacetylene (536-74-3) → 3-(4-chlorophenyl)-1-phenylprop-2-en-1-one (956-04-7)

Guidance literature:

With Hβ zeolite; In water; at 100 ℃; for 20h; Sealed tube;

DOI:10.1039/c6ra11593d

Reference yield: 89.0%

1-Phenylethanol (98-85-1,13323-81-4) + para-Chlorobenzyl alcohol (873-76-7) → 3-(4-chlorophenyl)-1-phenylprop-2-en-1-one (956-04-7)

Guidance literature:

With [Ni(dmpymt)₂]₆; potassium hydroxide; In toluene; tert-butyl alcohol; at 70 ℃; for 36h; chemoselective reaction; Schlenk technique; Inert atmosphere;

DOI:10.1039/C9OB00418A

upstream raw materials:

4-chlorobenzaldehyde

acetophenone

2-(phenacylsulfanyl)-1,3-benzothiazole

3-(4-chlorophenyl)-1-phenylprop-2-en-1-one oxime

Downstream raw materials:

4-(4-chloro-phenyl)-2-oxo-6-phenyl-4H-[1,3]oxazine-3-sulfonyl chloride

p-chlorochalcone dibromide

(4S,5R)-5-Benzoyl-1-(3-chloro-phenyl)-4-(4-chloro-phenyl)-4,5-dihydro-1H-pyrazole-3-carboxylic acid ethyl ester

3-(4-chlorophenyl)-1-phenyl-1-pentanone

Refernces

• 1、 da Silva, Aline Alves,Maia, Pedro Ivo da Silva,Lopes, Carla Duque,de Albuquerque, Sergio,Valle, Marcelo Siqueira. "Synthesis, characterization and antichagasic evaluation of thiosemicarbazones prepared from chalcones and dibenzalacetones". . . Retrieved 2021/02/12.
• 2、 Azmi, Mohamad Nurul,Che Omar, Mohammad Tasyriq,Osman, Hasnah,Parumasivam, Thaigarajan,Supratman, Unang,Wong, Kok Tong. "Synthesis, characterization and biological evaluation of new 3,5-disubstituted-pyrazoline derivatives as potential anti-Mycobacterium tuberculosis H37Ra compounds". . . Retrieved 2021/05/29.