Chloroacetic Acid tert-Butyl Ester - ≥98% , CAS No.107-59-5

CAS: 107-59-5 Cat. No.: C111421 Molecular Weight: 150.6 Beilstein Registry Number: 1753006 EC Number: 203-506-1

GRADE & PURITY ≥98%

Synonyms

ClCH2C(O)OC(CH3)3 | CCG-40517 | FT-0623629 | KUYMVWXKHQSIAS-UHFFFAOYSA- | DTXSID7059351 | t-butylchloroacetate | t-butyl-chloroacetate | UNII-05TMW98298 | AI3-39154 | chloroacetic acid-tert-butyl ester | tert-BUTYLCHLOROACETATE | Acetic acid, chloro-, ter

Storage

Room temperature,Argon charged

Shipped In

FedEx DG Service

Overview

Application

tert-Butyl chloroacetate was used in the synthesis of:

· imidazol-1-yl-acetic acid hydrochloride

· cis-disubstituted aziridine ester via aza-Darzens reaction

· 1,10-diaza-18-crown-6 based sensors bearing a coumarin fluorophore

Specifications

Synonyms

ClCH2C(O)OC(CH3)3 | CCG-40517 | FT-0623629 | KUYMVWXKHQSIAS-UHFFFAOYSA- | DTXSID7059351 | t-butylchloroacetate | t-butyl-chloroacetate | UNII-05TMW98298 | AI3-39154 | chloroacetic acid-tert-butyl ester | tert-BUTYLCHLOROACETATE | Acetic acid, chloro-, ter

Specifications & Purity

≥98%

Storage

Room temperature, Argon charged

Shipped In

FedEx DG Service

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504754023
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504754023
• Canonical Smiles: CC(C)(C)OC(=O)CCl
• IUPAC Name: tert-butyl 2-chloroacetate
• InChIKey: KUYMVWXKHQSIAS-UHFFFAOYSA-N
• INCHI: 1S/C6H11ClO2/c1-6(2,3)9-5(8)4-7/h4H2,1-3H3
• Isomeric SMILES: CC(C)(C)OC(=O)CCl
• WGK Germany: 3
• RTECS: AF8985500
• UN Number: 2920
• Molecular Weight: 150.6
• Beilstein: 1753006
• Reaxy-Rn: 1753006
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1753006&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Alpha-halocarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Alpha-halocarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Alpha-halocarboxylic acid derivatives
• Alternative Parents: Carboxylic acid esters Monocarboxylic acids and derivatives Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-halocarboxylic acid derivative - Carboxylic acid ester - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Carbonyl group - Alkyl halide - Alkyl chloride - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha-halocarboxylic acid derivatives. These are carboxylic acid derivatives containing a halogen atom bonded to the alpha carbon atom.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: Soluble in ether.
• Sensitivity: Moisture sensitive
• Refractive Index: 1.423
• Flash Point(°F): 114.8 °F
• Flash Point(°C): 60 °C
• Boil Point(°C): 48-49°C
• Molecular Weight: 150.600 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 150.045 Da
• Monoisotopic Mass: 150.045 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 104.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1