Methyl chloroacetate - ≥99% , CAS No.96-34-4

CAS: 96-34-4 Cat. No.: M305846 Molecular Weight: 108.52 Beilstein Registry Number: 506255 EC Number: 202-501-1

GRADE & PURITY ≥99%

Synonyms

METHYL CHLOROACETATE|96-34-4|methyl 2-chloroacetate|Chloroacetic acid methyl ester|Methyl monochloroacetate|Acetic acid, chloro-, methyl ester|Methyl chloroethanoate|Methyl monochloracetate|Methyl alpha-chloroacetate|Monochloroacetic acid methyl ester|NSC

Storage

Room temperature

Shipped In

FedEx DG Service

Overview

Water solubility: 28 g/L (20°C), toluene methanol, ethanol, chloroform, toluene, hexanone, heptane, cyclohexane, xylene and ether.

Specifications

Synonyms

METHYL CHLOROACETATE | 96-34-4 | methyl 2-chloroacetate | Chloroacetic acid methyl ester | Methyl monochloroacetate | Acetic acid, chloro-, methyl ester | Methyl chloroethanoate | Methyl monochloracetate | Methyl alpha-chloroacetate | Monochloroacetic acid methyl ester | NSC

Specifications & Purity

≥99%

Storage

Room temperature

Shipped In

FedEx DG Service

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

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 504751294
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751294
• Canonical Smiles: COC(=O)CCl
• IUPAC Name: methyl 2-chloroacetate
• InChIKey: QABLOFMHHSOFRJ-UHFFFAOYSA-N
• INCHI: 1S/C3H5ClO2/c1-6-3(5)2-4/h2H2,1H3
• Isomeric SMILES: COC(=O)CCl
• WGK Germany: 2
• RTECS: AF9500000
• UN Number: 2295
• Packing Group: I
• Molecular Weight: 108.52
• Beilstein: 506255
• Reaxy-Rn: 506255
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=506255&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives
        • Level5 Carboxylic acid esters
          • Level6 Methyl esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Carboxylic acid esters
• Direct Parent: Methyl esters
• Alternative Parents: Alpha-halocarboxylic acid derivatives Monocarboxylic acids and derivatives Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Methyl ester - Alpha-halocarboxylic acid or derivatives - Alpha-halocarboxylic acid derivative - 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 methyl esters. These are organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl group.
• 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

• Sensitivity: Moisture sensitive.
• Refractive Index: 1.419～1.420
• Flash Point(°F): 116.6 °F
• Flash Point(°C): 50℃
• Boil Point(°C): 130～132°C
• Melt Point(°C): -33°C
• Molecular Weight: 108.520 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 107.998 Da
• Monoisotopic Mass: 107.998 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 52.800
• 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

References

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