4-Chlorobenzylideneacetone

Base Information

• Chemical Name: 4-Chlorobenzylideneacetone
• CAS No.: 30626-03-0
• Molecular Formula: C10H9ClO
• Molecular Weight: 180.634
• European Community (EC) Number: 221-610-5,845-769-0
• DSSTox Substance ID: DTXSID60876243
• Nikkaji Number: J408.821B,J101.871J
• Wikidata: Q82857837
• ChEMBL ID: CHEMBL76228
• Mol file: 30626-03-0.mol

Synonyms:4-CHLOROBENZYLIDENEACETONE;3160-40-5;4-(4-chlorophenyl)but-3-en-2-one;(E)-4-(4-chlorophenyl)but-3-en-2-one;4-(4-Chlorophenyl)-3-buten-2-one;4-Chlorobenzalacetone;30626-03-0;1-(4-Chlorophenyl)buten-3-one;(3E)-4-(4-chlorophenyl)but-3-en-2-one;(E)-4-(4-Chlorophenyl)-but-3-en-2-one;3-Buten-2-one, 4-(4-chlorophenyl)-;3-Buten-2-one, 4-(4-chlorophenyl)-, (3E)-;p-Chlorobenzalacetone;MFCD00018790;3-Buten-2-one, 4-(p-chlorophenyl)-;(4-Chlorobenzylidene)acetone;EINECS 221-610-5;CHEMBL76228;SCHEMBL432225;SCHEMBL432226;DTXSID60876243;NSC 87353;1-(4-Chlorophenyl)-1-buten-3-one;4-[p-Chlorophenyl]-3-butene-2-one;AKOS009159107;3-Buten-2-one,4-(4-chlorophenyl)-;4-(4-Chlorophenyl)-but-3-en-2-one;4-(4-Chlorophenyl)-3-buten-2-one #;(E)-4-(4-chlorophenyl)-3-buten-2-one;4-(4-Chlorophenyl)-3-buten-2-one, 97%;CS-0274632;F20951;EN300-1986225;EN300-6478179;AJ-333/25022107;J-018489;F8886-6129

Chemical Property of 4-Chlorobenzylideneacetone

Chemical Property:

• Melting Point: 53.8 - 54.9 °C
• Boiling Point: 302.0±17.0 °C(Predicted)
• PSA: 17.07000
• Density: 1.157±0.06 g/cm3(Predicted)
• LogP: 2.94220
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 180.0341926
• Heavy Atom Count: 12
• Complexity: 178

Purity/Quality:

98% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(=O)C=CC1=CC=C(C=C1)Cl
• Isomeric SMILES: CC(=O)/C=C/C1=CC=C(C=C1)Cl

Technology Process of 4-Chlorobenzylideneacetone

There total 43 articles about 4-Chlorobenzylideneacetone 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: 98.0%

1-Chloro-4-iodobenzene (637-87-6) + methyl vinyl ketone (78-94-4,25038-87-3) → (3E)-4-(4-chlorophenyl)-3-buten-2-one (30626-03-0)

Guidance literature:

With tetrabutyl-ammonium chloride; sodium hydrogencarbonate; palladium diacetate; In N,N-dimethyl-formamide; at 25 ℃; for 48h;

DOI:10.1039/c39840001287

Reference yield: 96.9%

4-chlorobenzaldehyde (104-88-1) + acetone (67-64-1) → (3E)-4-(4-chlorophenyl)-3-buten-2-one (30626-03-0)

Guidance literature:

sodium hydroxide; In ethanol; water; at 25 ℃; for 8h;

Reference yield: 96.0%

4-chlorobenzaldehyde (104-88-1) + chloroacetone (78-95-5) → (3E)-4-(4-chlorophenyl)-3-buten-2-one (30626-03-0)

Guidance literature:

With rasta resin-PPh₃-NBnEt₂; In dichloromethane; at 50 ℃; for 48h; stereoselective reaction;

DOI:10.1021/ol1021614

upstream raw materials:

3-chloro-4-(4-chlorophenyl)-2-butanone

4-methyleneoxetan-2-one

4-chlorobenzaldehyde

Isopropenyl acetate

Downstream raw materials:

1t-(4-chloro-phenyl)-5-morpholino-pent-1-en-3-one; hydrochloride

(E)-3-(4-chlorophenyl)acrylaldehyde

(2Z,4E)-5-(4-Chloro-phenyl)-3-methyl-penta-2,4-dienoic acid ethyl ester

(2E,4E)-5-(4-Chloro-phenyl)-3-methyl-penta-2,4-dienoic acid ethyl ester