4-Chloro-3-oxobutyric acid

Base Information

• Chemical Name: 4-Chloro-3-oxobutyric acid
• CAS No.: 27807-84-7
• Molecular Formula: C4H5 Cl O3
• Molecular Weight: 136.535
• Hs Code.: 2918300090
• European Community (EC) Number: 248-665-8
• DSSTox Substance ID: DTXSID50182128
• Nikkaji Number: J250.589D
• Wikidata: Q83052789
• Mol file: 27807-84-7.mol

Synonyms:4-chloro-3-oxobutanoic acid;27807-84-7;4-Chloro-3-oxobutyric acid;Butanoic acid, 4-chloro-3-oxo-;4-chloroacetoacetic acid;EINECS 248-665-8;chloroacetoacetic acid;mono-chloroacetoacetic acid;4-chloro-3-oxobutanoicacid;3-oxo-4-chlorobutyric acid;SCHEMBL393611;DTXSID50182128;MFCD00129128;AKOS006377818;CS-0360358;E74800;A902063

Chemical Property of 4-Chloro-3-oxobutyric acid

Chemical Property:

• Vapor Pressure: 0.000752mmHg at 25°C
• Melting Point: 67-69 °C
• Boiling Point: 284.8°Cat760mmHg
• PKA: 2.44±0.32(Predicted)
• Flash Point: 126.1°C
• PSA: 54.37000
• Density: 1.397g/cm³
• LogP: 0.26900
• XLogP3: 0.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 135.9927217
• Heavy Atom Count: 8
• Complexity: 110

Purity/Quality:

97% ^*data from raw suppliers

4-Chloro-3-oxobutanoicacid 95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C(C(=O)CCl)C(=O)O

Technology Process of 4-Chloro-3-oxobutyric acid

There total 6 articles about 4-Chloro-3-oxobutyric acid 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: 76.5%

ethyl (2-chloroaceto)acetate (638-07-3) → 4-chloro-3-oxobutanoic acid (27807-84-7)

Guidance literature:

With hydrogenchloride; In water; at 20 - 40 ℃; for 19h;

Reference yield:

4-chloroacetoacetyl chloride (41295-64-1) → 4-chloro-3-oxobutanoic acid (27807-84-7)

Guidance literature:

In tetrachloromethane; water; chlorine;

Reference yield:

bis(trimethylsilyl) malonate (18457-04-0) + chloroacetyl chloride (79-04-9) → 4-chloro-3-oxobutanoic acid (27807-84-7)

Guidance literature:

Multistep reaction; (i) nBuLi, (ii) /BRN= 605439/, (iii) aq. H₂SO₄;

DOI:10.1055/s-1979-28830

upstream raw materials:

Trichlor-penten-⁽¹⁾-in-⁽³⁾-saeure-⁽⁵⁾

bis(trimethylsilyl) malonate

chloroacetyl chloride

ethyl (2-chloroaceto)acetate

Downstream raw materials:

methyl 4-((2,3-difluorophenyl)thio)-3-oxobutanoate

2-benzyl-5-chloromethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol

4-benzyl-1-chloro-4-methylhex-5-en-2-one

1-chloro-4-cyclohexylhex-5-en-2-one