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

CAS: 623-49-4 Cat. No.: E106582 分子式: C₄H₅NO₂ 分子量: 99.09 EC番号: 210-797-9

グレード＆純度 ≥98%

Storage

Room temperature,Argon charged

Shipped In

Normal

仕様

仕様と純度

≥98%

保管条件

Room temperature,Argon charged

入荷

Normal

純度

≥98%

名前と識別子

パブケム・シド

508814444

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/508814444

カノニカル・スマイル

CCOC(=O)C#N

IUPAC Name

ethyl cyanoformate

InChIKey

MSMGXWFHBSCQFB-UHFFFAOYSA-N

INCHI

1S/C4H5NO2/c1-2-7-4(6)3-5/h2H2,1H3

異性体SMILES

CCOC(=O)C#N

UN番号

3275

包装グループ

II

分子量

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
    • 分類 Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 溶解度: Soluble in Chloroform and Methanol；, Soluble in Chloroform and Methanol；
• 感度: moisture sensitive
• 屈折率: 1.381-1.383
• 引火点（°F）: 75.2 °F
• 引火点（°C）: 24℃
• 沸点（°C）: 115-116℃
• 分子量: 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