Isopropyl 4-chloroacetoacetate

Base Information

• Chemical Name: Isopropyl 4-chloroacetoacetate
• CAS No.: 41051-20-1
• Molecular Formula: C₇H₁₁ClO₃
• Molecular Weight: 178.616
• Hs Code.: 2916399090
• DSSTox Substance ID: DTXSID6068274
• Nikkaji Number: J422.435C
• Wikidata: Q81994989
• Mol file: 41051-20-1.mol

Synonyms:Isopropyl 4-chloroacetoacetate;41051-20-1;propan-2-yl 4-chloro-3-oxobutanoate;isopropyl 4-chloro-3-oxobutanoate;Butanoic acid, 4-chloro-3-oxo-, 1-methylethyl ester;isopropyl chloroacetoacetate;SCHEMBL1037280;DTXSID6068274;4-chloroacetoacetic isopropyl ester;STL352087;AKOS006229768;4-Chloroacetoacetic acid isopropyl ester;FT-0627473

Chemical Property of Isopropyl 4-chloroacetoacetate

Chemical Property:

• Boiling Point: 217.3°Cat760mmHg
• Flash Point: 84.8°C
• PSA: 43.37000
• Density: 1.141g/cm³
• LogP: 1.13600
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 178.0396719
• Heavy Atom Count: 11
• Complexity: 154

Purity/Quality:

98%Min ^*data from raw suppliers

Isopropyl4-chloro-3-oxobutanoate 95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R36/38:Irritating to eyes and skin.
• Hazard Codes: Xn:Harmful
• Statements: R36/38:Irritating to eyes and skin.
• Safety Statements: S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S36/37/39:Wear suitabl

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)OC(=O)CC(=O)CCl

Technology Process of Isopropyl 4-chloroacetoacetate

There total 3 articles about Isopropyl 4-chloroacetoacetate 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: 38.0%

Methyl 4-chloroacetoacetate (32807-28-6,935731-94-5) + isopropyl alcohol (67-63-0,8013-70-5) → 4-chloroacetoacetic acid isopropyl ester (41051-20-1)

Guidance literature:

With dmap; In toluene; for 18h; Reflux;

Reference yield: 27.0%

5-(2-chloro-1-hydroxy-ethylidene)-2,2-dimethyl-[1,3]dioxane-4,6-dione (1269441-48-6) → 4-chloroacetoacetic acid isopropyl ester (41051-20-1)

Guidance literature:

In isopropyl alcohol; for 3h; Reflux;

Reference yield:

cycl-isopropylidene malonate (2033-24-1) → 4-chloroacetoacetic acid isopropyl ester (41051-20-1)

Guidance literature:

Multi-step reaction with 2 steps

1: pyridine / dichloromethane / 2.5 h / 20 °C

2: isopropyl alcohol / 3 h / Reflux

With pyridine; In dichloromethane; isopropyl alcohol;

upstream raw materials:

Methyl 4-chloroacetoacetate

isopropyl alcohol

5-(2-chloro-1-hydroxy-ethylidene)-2,2-dimethyl-[1,3]dioxane-4,6-dione

cycl-isopropylidene malonate

Refernces

• 1、 -. "POLYCYCLIC PYRAZOLINONE DERIVATIVE AND HERBICIDE COMPRISING SAME AS EFFECTIVE COMPONENT THEREOF". Paragraph 0742; 0743. . Retrieved 2016/02/19.