Ethyl 3-chloropropionate - ≥98% , CAS No.623-71-2

CAS: 623-71-2 Cat. No.: E100652 Summenformel: C₅H₉ClO₂ Molekulargewicht: 136.58 Beilstein Registry Number: 385698 EG-Nummer: 210-809-2

QUALITÄT & REINHEIT ≥98%

Storage

Room temperature

Shipped In

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Spezifikationen

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Verschickt in

FedEx DG Service

Reinheit

≥98%

Namen und Kennungen

Pubchem Sid

488184296

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488184296

Kanonisches Lächeln

CCOC(=O)CCCl

IUPAC Name

ethyl 3-chloropropanoate

InChIKey

ZCLGVXACCAZJOX-UHFFFAOYSA-N

INCHI

1S/C5H9ClO2/c1-2-8-5(7)3-4-6/h2-4H2,1H3

Isomere SMILES

CCOC(=O)CCCl

WGK Deutschland

3

UN-Nummer

3272

Verpackungsgruppe

III

Molekulargewicht

136.58

Beilstein

385698

Reaxy-Rn

385698

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=385698&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Klasse Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Klasse: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Carboxylic acid esters
• Alternative Parents: Monocarboxylic acids and derivatives Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: 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
• Beschreibung: This compound belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester 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

Chemische und physikalische Eigenschaften

• Löslichkeit: Immiscible in water.
• Brechungsindex: 1.424-1.426
• Flammpunkt (°F): 141.8 °F
• Flammpunkt (°C): 54℃
• Siedepunkt (°C): 162-163°C
• Molekulargewicht: 136.580 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 136.029 Da
• Monoisotopic Mass: 136.029 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 72.800
• 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