Ethyl cyanoformate - ≥98% , CAS No.623-49-4

CAS: 623-49-4 Cat. No.: E106582 Fórmula: C₄H₅NO₂ Peso molecular: 99.09 Número CE: 210-797-9

GRADE & PURITY ≥98%

Synonyms

Q-101069 | CYANOCARBONYLOXYETHANE | BCP04941 | EINECS 210-797-9 | UNII-I56GWI2QQ5 | 2-ETHOXY-2-OXOACETONITRILE | Carbonocyanidic acid, ethyl ester | I56GWI2QQ5 | F8889-1701 | EN300-49216 | STR03688 | NSC 65347 | A8615 | Cyanoformic acid, ethyl ester | ETH

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Sinónimos

Q-101069 | CYANOCARBONYLOXYETHANE | BCP04941 | EINECS 210-797-9 | UNII-I56GWI2QQ5 | 2-ETHOXY-2-OXOACETONITRILE | Carbonocyanidic acid, ethyl ester | I56GWI2QQ5 | F8889-1701 | EN300-49216 | STR03688 | NSC 65347 | A8615 | Cyanoformic acid, ethyl ester | ETH

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Argon charged,Room temperature

Enviado em

Normal

Pureza

≥98%

Nomes e identificadores

• Pubchem Sid: 508814444
• Sorrisos canónicos: CCOC(=O)C#N
• IUPAC Name: ethyl cyanoformate
• InChIKey: MSMGXWFHBSCQFB-UHFFFAOYSA-N
• INCHI: 1S/C4H5NO2/c1-2-7-4(6)3-5/h2H2,1H3
• SMILES isoméricas: CCOC(=O)C#N
• Número UN: 3275
• Grupo de embalagem: II
• Peso molecular: 99.09
• Reaxy-Rn: 635955
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=635955&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Carboxylic acid esters
• Alternative Parents: Nitriles Monocarboxylic acids and derivatives Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Carboxylic acid ester - Nitrile - Carbonitrile - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic acyclic compound
• Descrição: 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

Propriedades químicas e físicas

• Solubilidade: Soluble in Chloroform and Methanol；, Soluble in Chloroform and Methanol；
• Sensibilidade: moisture sensitive
• Índice de refração: 1.381-1.383
• Ponto de inflamação (°F): 75.2 °F
• Ponto de inflamação (°C): 24℃
• Ponto de ebulição (°C): 115-116℃
• Peso molecular: 99.090 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 99.032 Da
• Monoisotopic Mass: 99.032 Da
• Topological Polar Surface Area: 50.100 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 110.000
• 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

Referências

1. Ganchang Lei, Jiayin Wang, Xinhui Liu, Shiping Wang, Lijuan Shen, Shijing Liang, Yingying Zhan, Lilong Jiang.  (2025)  Atom-Economical Insertion of Hydrogen and Sulfur into Carbon-Nitrogen Triple Bonds Using H2S via Synergistic C-N Sites.  EES Catalysis,      [PMID:] [10.1039/D5EY00110B]