1-Chlorobutane-2,3-dione

Base Information

• Chemical Name: 1-Chlorobutane-2,3-dione
• CAS No.: 5559-62-6
• Molecular Formula: C4H5 Cl O2
• Molecular Weight: 120.535
• Hs Code.: 2914700090
• European Community (EC) Number: 226-928-8
• UNII: 56EG3J96KQ
• DSSTox Substance ID: DTXSID90204136
• Nikkaji Number: J225.020I
• Wikidata: Q83077584
• Mol file: 5559-62-6.mol

Synonyms:1-Chlorobutane-2,3-dione;5559-62-6;1-chloro-2,3-butanedione;EINECS 226-928-8;56EG3J96KQ;UNII-56EG3J96KQ;1-chloro-butane-2,3-dione;2,3-Butanedione, 1-chloro-;SCHEMBL3573642;DTXSID90204136;AMY42031;AKOS006386918;CS-0239555;EN300-215210

Chemical Property of 1-Chlorobutane-2,3-dione

Chemical Property:

• Vapor Pressure: 9.96mmHg at 25°C
• Boiling Point: 129.9°C at 760 mmHg
• Flash Point: 42°C
• PSA: 34.14000
• Density: 1.203g/cm³
• LogP: 0.38330
• XLogP3: 0.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 119.9978071
• Heavy Atom Count: 7
• Complexity: 97.9

Purity/Quality:

98%Min ^*data from raw suppliers

1-chlorobutane-2,3-dione ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)C(=O)CCl

Technology Process of 1-Chlorobutane-2,3-dione

There total 2 articles about 1-Chlorobutane-2,3-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: 60.0%

dimethylglyoxal (431-03-8) → 1-chloro-2,3-dioxo-butane (5559-62-6)

Guidance literature:

With sulfuryl dichloride; In benzene; at 60 ℃;

Reference yield:

1-chloro-butane-2,3-dione 2-oxime (14366-10-0) → 1-chloro-2,3-dioxo-butane (5559-62-6)

Guidance literature:

With hydrogenchloride; (heating);

Reference yield: 97.0%

1-chloro-2,3-dioxo-butane (5559-62-6) + thiourea (17356-08-0) → 1-(2-amino-thiazol-4-yl)-ethanone; hydrochloride (116008-78-7)

Guidance literature:

In ethanol; at 20 ℃; for 1h;

upstream raw materials:

dimethylglyoxal

1-chloro-butane-2,3-dione 2-oxime

Downstream raw materials:

1-(2-thioxo-2,3-dihydro-thiazol-4-yl)-ethanone

1-chloro-butane-2,3-dione 3-oxime

1-(2-amino-1,3-thiazol-4-yl)ethanone

1-{2-[1-(cyclohexyl)methyl-7-methoxy-1H-indol-3-yl]thiazol-4-yl}ethanone