Pyruvonitrile - ≥90% , CAS No.631-57-2

CAS: 631-57-2 Cat. No.: P466890 Molecular Weight: 69.06 EC Number: 211-159-2 PubChem CID: 69430

GRADE & PURITY ≥90%

Synonyms

Pyruvonitrile, technical, >=90% (GC) | Pyruvonitrile, tech. 90% | AKOS015900162 | MFCD00001838 | 2-Oxopropionitrile | NSC91482 | NSC-91482 | InChI=1/C3H3NO/c1-3(5)2-4/h1H | Oxopropionitrile | Acetyl cyanide | EN300-95845 | N12035 | ACCN | Propanenitrile,

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

Description

The infrared spectra of pyruvonitrile was studied.may contain ca. 5% mesitylenePyruvonitrile was used in the synthesis of cuprate-carbonyl π-complexes by reaction with Me2CuLi in THF.

Specifications

Synonyms

Pyruvonitrile, technical, >=90% (GC) | Pyruvonitrile, tech. 90% | AKOS015900162 | MFCD00001838 | 2-Oxopropionitrile | NSC91482 | NSC-91482 | InChI=1/C3H3NO/c1-3(5)2-4/h1H | Oxopropionitrile | Acetyl cyanide | EN300-95845 | N12035 | ACCN | Propanenitrile,

Specifications & Purity

≥90%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥90%

Names and Identifiers

• Pubchem Sid: 504754389
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504754389
• Canonical Smiles: CC(=O)C#N
• IUPAC Name: acetyl cyanide
• InChIKey: QLDHWVVRQCGZLE-UHFFFAOYSA-N
• INCHI: 1S/C3H3NO/c1-3(5)2-4/h1H3
• Isomeric SMILES: CC(=O)C#N
• PubChem CID: 69430
• Molecular Weight: 69.06

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Not available
• Direct Parent: Ketones
• Alternative Parents: Acyl cyanides Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Ketone - Nitrile - Carbonitrile - Acyl cyanide - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.
• 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

• Boil Point(°C): 92-93° C (lit.)
• Molecular Weight: 69.060 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 69.0215 Da
• Monoisotopic Mass: 69.0215 Da
• Topological Polar Surface Area: 40.900 Ų
• Heavy Atom Count: 5
• Formal Charge: 0
• Complexity: 86.300
• 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