Ethyl 3-isocyanatopropionate - ≥98% , CAS No.5100-34-5

CAS: 5100-34-5 Cat. No.: E170679 Fórmula: OCNCH₂CH₂CO₂C₂H₅ Peso molecular: 143.14 Número CE: 627-590-8

GRADE & PURITY ≥98%

Synonyms

ethyl N-(oxomethylidene)-beta-alaninate | FT-0626031 | BBL037671 | STK502573 | DTXSID50369871 | A828389 | 3-ISOCYANATOPROPIONIC ACID ETHYL ESTER | 3-isocyanato-propionic acid ethyl ester | ethyl 3-isocyanatopropanoate | GEO-01357 | ethyl-3-isocyanatopropi

Shipped In

Normal

Specifications

Sinónimos

ethyl N-(oxomethylidene)-beta-alaninate | FT-0626031 | BBL037671 | STK502573 | DTXSID50369871 | A828389 | 3-ISOCYANATOPROPIONIC ACID ETHYL ESTER | 3-isocyanato-propionic acid ethyl ester | ethyl 3-isocyanatopropanoate | GEO-01357 | ethyl-3-isocyanatopropi

Especificações e pureza

≥98%

Enviado em

Normal

Pureza

≥98%

Nomes e identificadores

Pubchem Sid

488192391

Sorrisos canónicos

CCOC(=O)CCN=C=O

IUPAC Name

ethyl 3-isocyanatopropanoate

InChIKey

XBSGYVHOINMTIM-UHFFFAOYSA-N

INCHI

1S/C6H9NO3/c1-2-10-6(9)3-4-7-5-8/h2-4H2,1H3

SMILES isoméricas

CCOC(=O)CCN=C=O

WGK Alemanha

3

Peso molecular

143.14

Reaxy-Rn

1705618

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1705618&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Classe Organonitrogen compounds
      • Subclass Isocyanates

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Classe: Organonitrogen compounds
• Subclass: Isocyanates
• Intermediate Tree Nodes: Not available
• Direct Parent: Isocyanates
• Alternative Parents: Carboxylic acid esters Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Isocyanate - Carboxylic acid ester - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Descrição: This compound belongs to the class of organic compounds known as isocyanates. These are organic compounds containing the isocyanic acid tautomer, HN=C=O, of cyanic acid, HOC#N or its hydrocarbyl derivatives RN=C=O.
• 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

• Índice de refração: n20/D 1.429 (lit.)
• Ponto de inflamação (°F): 199.4 °F
• Ponto de inflamação (°C): 93 °C
• Ponto de ebulição (°C): 68 °C/3 mmHg (lit.)
• Peso molecular: 143.140 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 143.058 Da
• Monoisotopic Mass: 143.058 Da
• Topological Polar Surface Area: 55.700 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 149.000
• 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