105-48-6

Basic information

• Product Name: Isopropyl chloroacetate
• Synonyms: 1-methylethylchloroethanoate;Acetic acid, chloro-, 1-methylethyl ester;Acetic acid, chloro-, isopropyl ester;Chloroacetic acid 1-methylethyl ester;Isopropyl chloroacetate,99%;ClCH2;Isopropyl chloroacet;Isopropyl chloroacetate, 99% 5ML
• CAS NO: 105-48-6
• Molecular Formula: C₅H₉ClO₂
• Molecular Weight: 136.58
• EINECS: 203-301-7
• Product Categories: API Intermediate
• Mol File: 105-48-6.mol
• Article Data: 18

Chemical Properties

• Boiling Point: 149-150 °C(lit.)
• Flash Point: 159 °F
• Appearance: clear colorless liquid
• Density: 1.096 g/mL at 25 °C(lit.)
• Vapor Pressure: 0.0768mmHg at 25°C
• Refractive Index: n20/D 1.419(lit.)
• Water Solubility: SLIGHTLY SOLUBLE
• CAS DataBase Reference: Isopropyl chloroacetate(CAS DataBase Reference)
• NIST Chemistry Reference: Isopropyl chloroacetate(105-48-6)
• EPA Substance Registry System: Isopropyl chloroacetate(105-48-6)

Safety Data

• Hazard Codes: T
• Statements: 10-25-36/37/38
• Safety Statements: 26-37/39-45-1/2
• RIDADR: UN 2947 3/PG 3
• WGK Germany: 1
• TSCA: Yes
• HazardClass: 3
• PackingGroup: III
• Hazardous Substances Data: 105-48-6(Hazardous Substances Data)

Usage

Chemical Properties

CLEAR COLOURLESS TO ALMOST COLOURLESS LIQUID

Uses

Isopropyl Chloroacetate is used as a reactant in the design, synthesis, and 3D-QSAR analysis of novel oxadiazolones as protoporphyrinogen oxidase inhibitors.

General Description

A clear colorless liquid. Flash point near 60°F. Boiling point near 200°F. Less dense than water. Vapors heavier than air. Used to make other chemicals.

Air & Water Reactions

Highly flammable. Soluble in water.

Reactivity Profile

Isopropyl chloroacetate is an ester. Esters react with acids to liberate heat along with alcohols and acids. Strong oxidizing acids may cause a vigorous reaction that is sufficiently exothermic to ignite the reaction products. Heat is also generated by the interaction of esters with caustic solutions. Flammable hydrogen is generated by mixing esters with alkali metals and hydrides.

Health Hazard

TOXIC; inhalation, ingestion or contact (skin, eyes) with vapors, dusts or substance may cause severe injury, burns or death. Bromoacetates and chloroacetates are extremely irritating/lachrymators. Reaction with water or moist air will release toxic, corrosive or flammable gases. Reaction with water may generate much heat that will increase the concentration of fumes in the air. Fire will produce irritating, corrosive and/or toxic gases. Runoff from fire control or dilution water may be corrosive and/or toxic and cause pollution.

Fire Hazard

HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames. Vapors form explosive mixtures with air: indoors, outdoors and sewers explosion hazards. Most vapors are heavier than air. They will spread along ground and collect in low or confined areas (sewers, basements, tanks). Vapors may travel to source of ignition and flash back. Substance will react with water (some violently) releasing flammable, toxic or corrosive gases and runoff. Contact with metals may evolve flammable hydrogen gas. Containers may explode when heated or if contaminated with water.

InChI:InChI=1/C5H9ClO2/c1-3(2)4(6)5(7)8/h3-4H,1-2H3,(H,7,8)/p-1

Upstream product

• 187737-37-7 propene 
• 79-11-8 chloroacetic acid 
• 67-63-0 isopropyl alcohol 
• 79-04-9 chloroacetyl chloride 
• 96-34-4 methyl chloroacetate 
• 22136-61-4 isopropyl diazoacetate 
• 13048-66-3 glycine isopropyl ester 
• 7637-07-2 boron trifluoride 

Downstream Products

• 623-61-0 isopropyl glycolate 
• 76508-37-7 (1,1,3-Trioxo-1,3-dihydro-1λ⁶-benzo[d]isothiazol-2-yl)-acetic acid isopropyl ester 
• 79-11-8 chloroacetic acid 
• 67-63-0 isopropyl alcohol 
• 91555-20-3 isopropyl 2-(4-methoxyphenoxy)acetate 
• 67-64-1 acetone 
• 75-65-0 tert-butyl alcohol 
• 54885-10-8 sodium (E)-3-phenylglycidate 

Relevant articles and documents

Synthesis and characterization of task-specific ionic liquids possessing two Broensted acid sites

Task-specific ionic liquids possessing two Broensted acid sites with -COOH, HSO-4, or H2PO-4 groups have been designed, synthesized, and characterized. Under mild conditions and without any additional organic solvent, the esterification of isopropanol by chloroacetic acid could be carried out in these new task-specific ionic liquids. In comparison with most of acidic ionic liquids in current use, these ionic liquids are halogen free and more environmentally benign as media and catalysts. Copyright Taylor & Francis Group, LLC.

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New Diesters Derived from Piperine: In silico Study and Evaluation of Their Antimicrobial Potential

Piperine, previously extracted from black pepper (Piper nigrum L.), was used as a precursor for the synthesis of twelve new diester derivatives. The final products were obtained through the bimolecular nucleophilic substitution reaction (SN2) of the alkyl 2-chloroacetates and the salt of piperic acid, obtained from the basic hydrolysis of piperine. The compounds were synthesized with yields of 55-84% and characterized by infrared spectroscopy and 1H and 13C nuclear magnetic resonance. The evaluation of the compounds’ potential as new drug candidates was done through an in silico study of ADME properties (absorption, distribution, metabolization and excretion) and evaluation of antimicrobial activity against bacterial strains (Staphylococcus aureus and Pseudomonas aeruginosa), yeasts (Candida albicans and Candida tropicalis) and filamentous fungi (Aspergillus fumigatus, Aspergillus flavus and Aspergillus niger). The in silico study showed that the compounds were good drug candidates and antimicrobial evaluation demonstrated that 9 of the 12 compounds exhibited a minimum inhibitory concentration (MIC) ranging 1024-256 μg mL?1

A pure Radix Salviae Miltiorrhizae usually different propyl ester synthesis method (by machine translation)

The invention relates to a pure Radix Salviae Miltiorrhizae usually different propyl ester synthesis method, the method comprising the protocatechuic aldehyde as a starting raw material, after phenmethyl protection phenol hydroxy, Darzens ring oxidation, and then through the arrowhead class catalyst/hydrogen or Raney nickel/hydrogen catalytic reduction, to obtain pure Radix Salviae Miltiorrhizae usually different propyl ester. The method of the invention the synthetic product purity can be up to 98%, a yield of 55%. And the synthesis method of the invention, and is simple, short route, the productive rate is high, and is suitable for large-scale industrial production. (by machine translation)