1-(3-Chlorophenyl)propane-1,2-dione

Base Information

• Chemical Name: 1-(3-Chlorophenyl)propane-1,2-dione
• CAS No.: 10557-17-2
• Molecular Formula: C9H7ClO2
• Molecular Weight: 182.60400
• Hs Code.: 2914700090
• UNII: UM2723PG76
• DSSTox Substance ID: DTXSID60544399
• Wikidata: Q82421501
• Mol file: 10557-17-2.mol

Synonyms:10557-17-2;1-(3-chlorophenyl)propane-1,2-dione;1-(3-chlorophenyl)-1,2-propanedione;Bupropion Impurity E;1-(3'-chlorophenyl)propane-1,2-dione;1-(3'-Chlorophenyl)-1,2-propanedione;UM2723PG76;MFCD18379289;1-(3-Chlorophenyl)-1,2-propandione;1,2-Propanedione, 1-(3-chlorophenyl)-;Bupropion Related Compound E;UNII-UM2723PG76;SCHEMBL10305457;DTXSID60544399;AKOS007930892;CL-0773;1-(3-Chlorophenyl)-1,2-propanedione;1,2-Propanedione, 1-(m-chlorophenyl)- (7CI,8CI);827U76;Bupropion related;1-(3-chlorophenyl)-1,2-propanedione (827U76)

Chemical Property of 1-(3-Chlorophenyl)propane-1,2-dione

Chemical Property:

• Boiling Point: 100-102 °C(Press: 4 Torr)
• PSA: 34.14000
• Density: 1.2750 g/cm3
• LogP: 2.11170
• Storage Temp.: -20?C Freezer
• Solubility.: Chloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 182.0134572
• Heavy Atom Count: 12
• Complexity: 201

Purity/Quality:

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

1-(3-Chlorophenyl)-1,2-propanedione ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36
• Safety Statements: 26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)C(=O)C1=CC(=CC=C1)Cl
• Uses: A metabolite of Bupropion (B689625). 1-(3-Chlorophenyl)-1,2-propanedione is a metabolite of Bupropion (B689625). Bupropion USP Related Compound E.

Technology Process of 1-(3-Chlorophenyl)propane-1,2-dione

There total 5 articles about 1-(3-Chlorophenyl)propane-1,2-dione 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: 74.0%

(E)-1-(3-chlorophenyl)-2-(methoxyimino)propan-1-one (1346260-42-1) → 1-(3-chlorophenyl)propane-1,2-dione (10557-17-2)

Guidance literature:

With hydrogenchloride; formaldehyd; water; In ethanol; at 80 ℃; for 0.2h; Microwave irradiation;

DOI:10.1055/s-0030-1260156

Reference yield: 64.0%

nitromethane (75-52-5) + 3-Chlorostyrene (2039-85-2,26100-04-9) → 1-(3-chlorophenyl)propane-1,2-dione (10557-17-2)

Guidance literature:

With 2,2'-azobis(isobutyronitrile); oxygen; palladium diacetate; sodium carbonate; at 120 ℃; for 20h; under 6080.41 Torr; Autoclave;

DOI:10.1021/jo201029p

Reference yield:

3'-chloro-propiophenone (34841-35-5) → 1-(3-chlorophenyl)propane-1,2-dione (10557-17-2)

Guidance literature:

3'-chloro-propiophenone; With [hydroxy(p-nitrobenezenesulfonyloxy)iodo]benzene; In acetonitrile; for 1h; Reflux;

With pyridine N-oxide; In toluene; for 2h; Reflux;

DOI:10.1002/adsc.201000680

upstream raw materials:

3'-chloro-propiophenone

nitromethane

3-Chlorostyrene

(E)-1-(3-chlorophenyl)-2-(methoxyimino)propan-1-one