Ethyl (hydroxyimino)cyanoacetate - ≥98% , CAS No.3849-21-6

CAS: 3849-21-6 Cat. No.: E138773 Formula: NCC(=NOH)CO₂C₂H₅ Molecular Weight: 142.11 Beilstein Registry Number: 774783 EC Number: 223-351-3

GRADE & PURITY ≥98%

Synonyms

Isothiocyanato-acetic acid ethyl ester | 2PHR89MH6P | CHEBI:81940 | ethyl (2E)-2-cyano-2-hydroxyiminoacetate | MFCD00002112 | AMY10246 | CP-53619 | (Z)-(ETHYL CYANO(HYDROXYIMINO)FORMATE) | 2,4-dichloro-alpha-(1-imidazolylmethyl)-Benzyl alcohol

Storage

Room temperature,Desiccated

Shipped In

Normal

Overview

Ethyl (hydroxyimino)cyanoacetate is a non-explosive alternative to HOBt. It has been found to produce higher yields that HOBt in carbodiimide-mediated coupling reactions.
A non-explosive alternative to HOBt.

Specifications

Synonyms

Isothiocyanato-acetic acid ethyl ester | 2PHR89MH6P | CHEBI:81940 | ethyl (2E)-2-cyano-2-hydroxyiminoacetate | MFCD00002112 | AMY10246 | CP-53619 | (Z)-(ETHYL CYANO(HYDROXYIMINO)FORMATE) | 2,4-dichloro-alpha-(1-imidazolylmethyl)-Benzyl alcohol

Specifications & Purity

≥98%

Storage

Room temperature,Desiccated

Shipped In

Normal

Purity

≥98%

Names and Identifiers

Pubchem Sid

488195735

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488195735

Canonical Smiles

CCOC(=O)C(=NO)C#N

IUPAC Name

ethyl (2E)-2-cyano-2-hydroxyiminoacetate

InChIKey

LCFXLZAXGXOXAP-QPJJXVBHSA-N

INCHI

1S/C5H6N2O3/c1-2-10-5(8)4(3-6)7-9/h9H,2H2,1H3/b7-4+

Isomeric SMILES

CCOC(=O)/C(=N/O)/C#N

WGK Germany

3

Molecular Weight

142.11

Beilstein

774783

Reaxy-Rn

774783

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=774783&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Oximes

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Oximes
• Intermediate Tree Nodes: Not available
• Direct Parent: Ketoximes
• Alternative Parents: Carboxylic acid esters Nitriles Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Ketoxime - Carboxylic acid ester - Nitrile - Carbonitrile - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Cyanide - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as ketoximes. These are organic compounds with the general formula RC(R')=NOH (R,R' = organyl).
• 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 methanol
• Melt Point(°C): 131-135℃
• Molecular Weight: 142.110 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 142.038 Da
• Monoisotopic Mass: 142.038 Da
• Topological Polar Surface Area: 82.700 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 200.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store in a cool place, desiccated. Keep the container tightly closed with desiccant — the material is moisture-sensitive.

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 3849-21-6, the molecular formula is C5H6N2O3, and the molecular weight is 142.11 g/mol. InChIKey LCFXLZAXGXOXAP-QPJJXVBHSA-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.