Cyanoacetic acid - ≥98% , CAS No.372-09-8

CAS: 372-09-8 Cat. No.: C105698 Fórmula: C₃H₃NO₂ Peso molecular: 85.06 Beilstein Registry Number: 506325 Número EC: 206-743-9

GRADE & PURITY ≥98%

Synonyms

alpha cyanoacetic acid | cyanoethanoic acid | Monocyanoacetic acid | cyano acetic acid | CYANOACETIC ACID [MI] | Acetic acid, cyano- | CAS-372-09-8 | EINECS 206-743-9 | 4-02-00-01888 (Beilstein Handbook Reference) | Z104476112 | BRN 0506325 | Cyanessigsae

Storage

Room temperature,Argon charged

Shipped In

FedEx DG Service

Descripción general

Cyanoacetic acid can be used as a reagent:

· Along with acetic anhydride for cyanoacetylation of various pyrroles, indoles, and aniline derivatives. It can also be used in other reactions such as cyclizations, syntheses of coumarins and other heterocycles.

· To prepare of key intermediate via Knoevenagel condensation in the total synthesis of 5-acetamido-substituted melatonin derivatives as MT3 receptor ligands.

· In the synthesis of aminopyrrolinone derivatives by reacting Ugi adducts of cyanoacetic acid and aromatic aldehydes

Specifications

Sinónimos

alpha cyanoacetic acid | cyanoethanoic acid | Monocyanoacetic acid | cyano acetic acid | CYANOACETIC ACID [MI] | Acetic acid, cyano- | CAS-372-09-8 | EINECS 206-743-9 | 4-02-00-01888 (Beilstein Handbook Reference) | Z104476112 | BRN 0506325 | Cyanessigsae

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature,Argon charged

Enviado en

FedEx DG Service

Pureza

≥98%

Nombres e identificadores

Pubchem Sid

504751862

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504751862

Sonrisas canónicas

C(C#N)C(=O)O

IUPAC Name

2-cyanoacetic acid

InChIKey

MLIREBYILWEBDM-UHFFFAOYSA-N

INCHI

1S/C3H3NO2/c4-2-1-3(5)6/h1H2,(H,5,6)

Isómeros SMILES

C(C#N)C(=O)O

WGK Alemania

2

RTECS

AG3675000

Número ONU

1759

Grupo de embalaje

I

Peso molecular

85.06

Beilstein

506325

Reaxy-Rn

506325

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=506325&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Carboxylic acids

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Carboxylic acids
• Intermediate Tree Nodes: Not available
• Direct Parent: Carboxylic acids
• Alternative Parents: Nitriles Monocarboxylic acids and derivatives Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Nitrile - Carbonitrile - Monocarboxylic acid or derivatives - Carboxylic acid - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as carboxylic acids. These are compounds containing a carboxylic acid group with the formula -C(=O)OH.
• External Descriptors: monocarboxylic acid

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

Propiedades químicas y físicas

• Solubilidad: H2O: 50 mg/mL, clear, colorless to very faintly yellow；Miscible with water, ethyl alcohol, ether. Slightly miscible with benzene, acetic acid and chloroform.
• Sensibilidad: Moisture sensitive
• Punto de inflamación (°F): 224.6 °F
• Punto de inflamación (°C): 107℃
• Punto de ebullición (°C): 108°C/0.15mmHg
• Punto de fusión (°C): 70°C
• Peso molecular: 85.060 g/mol
• XLogP3: -0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 85.0164 Da
• Monoisotopic Mass: 85.0164 Da
• Topological Polar Surface Area: 61.100 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 98.600
• 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

Preguntas frecuentes

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 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 is classified as dangerous goods and ships via FedEx DG Service. Ground and other economy services are not available, and delivery to some destinations or address types may be restricted.

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

The CAS Number is 372-09-8, the molecular formula is C3H3NO2, and the molecular weight is 85.06 g/mol. InChIKey MLIREBYILWEBDM-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.