Methyl dichloroacetate - ≥99% , CAS No.116-54-1

CAS: 116-54-1 Cat. No.: M106416 Fórmula: C₃H₄Cl₂O₂ Peso molecular: 142.97 Beilstein Registry Number: 1747542 Número CE: 204-146-8

GRADE & PURITY ≥99%

Synonyms

methyl dichloroethanoate | Methyl 2,2-dichloroacetate | Methyl dichloroacetate, PESTANAL(R), analytical standard | UNII-HG7W497BZU | Dichloroacetic acid methyl ester | Q63408678 | E78802 | FT-0624701 | ACETIC ACID,DICHLORO,METHYL ESTER | AKOS009028820 | D

Storage

Room temperature

Shipped In

FedEx DG Service

Specifications

Sinónimos

methyl dichloroethanoate | Methyl 2,2-dichloroacetate | Methyl dichloroacetate, PESTANAL(R), analytical standard | UNII-HG7W497BZU | Dichloroacetic acid methyl ester | Q63408678 | E78802 | FT-0624701 | ACETIC ACID,DICHLORO,METHYL ESTER | AKOS009028820 | D

Especificações e pureza

≥99%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

FedEx DG Service

Pureza

≥99%

Nomes e identificadores

• Pubchem Sid: 488180752
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180752
• Sorrisos canónicos: COC(=O)C(Cl)Cl
• IUPAC Name: methyl 2,2-dichloroacetate
• InChIKey: HKMLRUAPIDAGIE-UHFFFAOYSA-N
• INCHI: 1S/C3H4Cl2O2/c1-7-3(6)2(4)5/h2H,1H3
• SMILES isoméricas: COC(=O)C(Cl)Cl
• WGK Alemanha: 3
• RTECS: AG6625000
• Número UN: 2299
• Grupo de embalagem: III
• Peso molecular: 142.97
• Beilstein: 1747542
• Reaxy-Rn: 1747542
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1747542&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: 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
• Descrição: 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

Propriedades químicas e físicas

• Solubilidade: Insoluble in water, soluble in ethanol.
• Índice de refração: 1.4421
• Ponto de inflamação (°F): 147.2 °F
• Ponto de inflamação (°C): 64℃
• Ponto de ebulição (°C): 142.8°C
• Ponto de fusão (°C): -51.9°C
• Peso molecular: 142.970 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 141.959 Da
• Monoisotopic Mass: 141.959 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 71.300
• 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

Referências

1. Wang Jun, Zhu Tianlong, Deng Ziwen, Liu Haicheng, Huang Chunxiang, Li Na, Sun Xueni, Shao Hui, Qi Lv.  (2022)  Isobaric vapour-liquid equilibrium for systems of methyl chloroacetate, methyl dichloroacetate and methyl 2-chloropropionate at 101.33 kPa.  JOURNAL OF MOLECULAR LIQUIDS,      [PMID:] [10.1016/j.molliq.2022.118934]

Perguntas frequentes

What is the purity of this product?

This product is supplied at ≥99% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product is classified as dangerous goods and ships via FedEx DG Service. Ground and other economy services are not available, and delivery to some destinations or address types may be restricted.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 116-54-1, the molecular formula is C3H4Cl2O2, and the molecular weight is 142.97 g/mol. InChIKey HKMLRUAPIDAGIE-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.