ChemicalBook Product Catalog Chemical Reagents Organic reagents Esters Butyl Ester compounds tert-Butyl chloroacetate

tert-Butyl chloroacetate

tert-Butyl chloroacetate Basic information
Product Name:tert-Butyl chloroacetate
Synonyms:Acetic acid, chloro-, tert-butyl ester;aceticacid,chloro-,1,1-dimethylethylester;ClCH2C(O)OC(CH3)3;tert-Butyl chloroacetate,97%;tert-Butyl chloroacetate,99%;tert-Butyl chloroace;tert-Butyl chloroacetate, 97% 100GR;NSC 87891
CAS:107-59-5
MF:C6H11ClO2
MW:150.6
EINECS:203-506-1
Product Categories:Pharmaceutical intermediates;API Intermediate;API intermediates;C6 to C7;Carbonyl Compounds;Esters;K00001
Mol File:107-59-5.mol
tert-Butyl chloroacetate Structure
tert-Butyl chloroacetate Chemical Properties
Boiling point 48-49 °C/11 mmHg (lit.)
density 1.053 g/mL at 25 °C (lit.)
refractive index n20/D 1.423(lit.)
Fp 116 °F
storage temp. Flammables area
form Liquid
color Clear colorless to yellow
Specific Gravity1.053
Water Solubility <0.1 g/L (20 ºC)
Merck 14,1563
BRN 1753006
LogP2.07
CAS DataBase Reference107-59-5(CAS DataBase Reference)
NIST Chemistry ReferenceAcetic acid, chloro-, 1,1-dimethylethyl ester(107-59-5)
EPA Substance Registry SystemAcetic acid, chloro-, 1,1-dimethylethyl ester (107-59-5)
Safety Information
Hazard Codes C,N,Xn,Xi,F
Risk Statements 20/21/22-34-50/53-36/37/38-10
Safety Statements 26-36/37/39-45-61-60-16-7/9
RIDADR UN 2920 8/PG 2
WGK Germany 3
RTECS AF8985500
F 19-21
TSCA Yes
HazardClass 3
PackingGroup III
HS Code 29154000
Toxicityrat,LC50,inhalation,4738mg/m3/4H (4738mg/m3),SENSE ORGANS AND SPECIAL SENSES: OTHER CHANGES: OLFACTIONLUNGS, THORAX, OR RESPIRATION: DYSPNEABEHAVIORAL: TREMOR,International Journal of Toxicology. Vol. 19, Pg. 333, 2000.
MSDS Information
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tert-Butyl chloroacetate English
SigmaAldrich English
ACROS English
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tert-Butyl chloroacetate Usage And Synthesis
Chemical Propertiesclear colorless to yellow liquid. Hydrolysis generates tert-butanol and chloroacetic acid.
UsesIn the glycidic ester condensation.
Usestert-Butyl chloroacetate is used in the synthesis of imidazol-1-yl-acetic acid hydrochloride, cis-disubstituted aziridine ester via aza-Darzens reaction and 1,10-diaza-18-crown-6 based sensors bearing a coumarin fluorophore.
Preparationtert-Butyl chloroacetate synthesis: The tert-butanol was added to the mixture of chloroacetyl chloride and N,N-dimethylaniline, and the temperature was kept below 30°C. The reactant was poured into water, washed and dried, and then fractionated under reduced pressure. The fractions at 48-49°C (1.46kPa) were collected to obtain tert-butyl chloroacetate with a yield of 63%.
Safety ProfileA poison by ingestion. Moderately toxic by inhalation skin contact. S severe sluin and moderate eye irritant. When heated to decomposition it emits toxic vapors of Cl-.
Purification MethodsCheck the NMR spectrum; if satisfactory then distil in a vacuum; if not then dissolve in Et2O, wash with H2O, 10% H2SO4 until the acid extract does not become cloudy when made alkaline with NaOH. Wash the organic layer again with H2O, then saturated aqueous NaHCO3, dry over Na2SO4, evaporate and fractionate it through a carborundum-packed column or a 6-inch Widmer column (p 11, see tert-butyl ethyl malonate for precautions to avoid decomposition during disillation). [Johnson et al. J Am Chem Soc 75 4995 1953, Baker Org Synth Coll Vol III 144 1944, Beilstein 2 III 444.]
tert-Butyl acrylate 3-CHLORO-5-(CHLOROMETHYL)-5-METHYL-4-PHENYL-2,5-DIHYDROFURAN-2-ONE t-butyl chloroformate Cyhalofop-butyl TERT-BUTYL CHLOROACETATE = CHLOROACETIC ACID TERT-BUTYL ESTER T-BUTYL CHLORODIFLUOROACETATE tert-Butyl methacrylate Buprofezin Butyl 2-chloroacetate TERT-BUTYL-2-CHLORO-2-TRIMETHYLSILYLACETATE tert.-Butyl 2-chloro-2-[2-(4- BUTYL OLEATE tert-Butyl chloroacetate TERT-BUTYL ISOCYANIDE 1-ADAMANTYL 2-CHLOROACETATE TERT-BUTYL PROPIONATE tert-Butyl glycinate TERT-BUTYL CHLOROACETATE, (CHLOROACETIC ACID TERT-BUTYL ESTER)
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