Ethyl chloroacetate - AR, ≥99% , CAS No.105-39-5

CAS: 105-39-5 Cat. No.: E105166 Peso molecular: 122.55 Beilstein Registry Number: 506455 Número EC: 203-294-0

GRADE & PURITY AR, ≥99%

Synonyms

InChI=1/C4H7ClO2/c1-2-7-4(6)3-5/h2-3H2,1H | UNII-6H07TEH4TF | FT-0625769 | NSC 8833 | Acetic acid, chloro-, ethyl ester | Acetic acid, 2-chloro-, ethyl ester | Ethyl alpha-chloroacetate | Chloroacetic acid ethyl ester | chloro-acetic acid ethyl ester | EI

Storage

Room temperature

Shipped In

FedEx DG Service

Descripción general

It has a pungent, irritating odor and decomposes in hot water or alkali. It is soluble in ethanol, ether, benzene, and acetone; insoluble in water (water solubility: 20 g/L, 20°C). It is flammable. It is toxic; the median lethal dose (LD50) (rabbit, skin) is 230 mg/kg. Its vapor is a strong irritant to the eyes and has lachrymatory properties. It is used as a solvent and a raw material for organic synthesis. It is used to produce the antitumor drug 5-fluorouracil, fragrances, and military poison gas.

Specifications

Sinónimos

InChI=1/C4H7ClO2/c1-2-7-4(6)3-5/h2-3H2, 1H | UNII-6H07TEH4TF | FT-0625769 | NSC 8833 | Acetic acid, chloro-, ethyl ester | Acetic acid, 2-chloro-, ethyl ester | Ethyl alpha-chloroacetate | Chloroacetic acid ethyl ester | chloro-acetic acid ethyl ester | EI

Especificaciones y pureza

AR, ≥99%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

FedEx DG Service

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Grado

AR

Pureza

≥99%

Nombres e identificadores

• Pubchem Sid: 488180553
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180553
• Sonrisas canónicas: CCOC(=O)CCl
• IUPAC Name: ethyl 2-chloroacetate
• InChIKey: VEUUMBGHMNQHGO-UHFFFAOYSA-N
• INCHI: 1S/C4H7ClO2/c1-2-7-4(6)3-5/h2-3H2,1H3
• Isómeros SMILES: CCOC(=O)CCl
• WGK Alemania: 2
• RTECS: AF9110000
• Número ONU: 1181
• Grupo de embalaje: II
• Peso molecular: 122.55
• Beilstein: 506455
• Reaxy-Rn: 506455
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=506455&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: 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
• Descripción: 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

Propiedades químicas y físicas

• Solubilidad: Not soluble in water, but miscible with ethanol, ether, and benzene.
• Sensibilidad: Moisture sensitive.
• Índice de refracción: 1.4215
• Punto de inflamación (°F): 129.2 °F
• Punto de inflamación (°C): 53℃
• Punto de ebullición (°C): 144.2°C
• Punto de fusión (°C): -26°C
• Peso molecular: 122.550 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 122.013 Da
• Monoisotopic Mass: 122.013 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 62.700
• 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

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