Ethyl cyanoformate - ≥95% , CAS No.623-49-4

CAS: 623-49-4 Cat. No.: E298724 Formula: C₄H₅NO₂ Molecular Weight: 99.09 EC Number: 210-797-9

GRADE & PURITY ≥95%

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature,Argon charged

Shipped In

Normal

Purity

≥95%

Names and Identifiers

Pubchem Sid

504754368

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504754368

Canonical Smiles

CCOC(=O)C#N

IUPAC Name

ethyl cyanoformate

InChIKey

MSMGXWFHBSCQFB-UHFFFAOYSA-N

INCHI

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

Isomeric SMILES

CCOC(=O)C#N

UN Number

3275

Packing Group

II

Molecular Weight

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
    • Class Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: 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
• Description: 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

Chemical and Physical Properties

• Solubility: Soluble in Chloroform and Methanol
• Sensitivity: moisture sensitive
• x_refractive_index: 1.381-1.383
• x_flash_point_drop_fahrenheit: 75.2 °F
• x_flash_point_drop_centigrade: 24℃
• x_boil_point_char: 115-116℃
• Molecular Weight: 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

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 623-49-4, the molecular formula is C4H5NO2, and the molecular weight is 99.09 g/mol. InChIKey MSMGXWFHBSCQFB-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.