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

CAS: 372-09-8 Cat. No.: C105698 Molecular Weight: 85.06 Beilstein Registry Number: 506325 EC Number: 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

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Overview

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

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

Specifications & Purity

≥98%

Storage

Room temperature, Argon charged

Shipped In

FedEx DG Service

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504751862
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751862
• Canonical Smiles: 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)
• Isomeric SMILES: C(C#N)C(=O)O
• WGK Germany: 2
• RTECS: AG3675000
• UN Number: 1759
• Packing Group: I
• Molecular Weight: 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
    • Class Carboxylic acids and derivatives
      • Subclass Carboxylic acids

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

Chemical and Physical Properties

• Solubility: H2O: 50 mg/mL, clear, colorless to very faintly yellow；Miscible with water, ethyl alcohol, ether. Slightly miscible with benzene, acetic acid and chloroform.
• Sensitivity: Moisture sensitive
• Flash Point(°F): 224.6 °F
• Flash Point(°C): 107℃
• Boil Point(°C): 108°C/0.15mmHg
• Melt Point(°C): 70°C
• Molecular Weight: 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

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