Acetylmalononitrile - ≥98% , CAS No.1187-11-7

CAS: 1187-11-7 Cat. No.: A472216 Molecular Weight: 108.1 EC Number: 624-773-4

GRADE & PURITY ≥98%

Synonyms

2-Acetylmalononitrile | Acetylmalononitrile, 98% | FT-0693015 | AKOS026730714 | J-003874 | InChI=1/C5H4N2O/c1-4(8)5(2-6)3-7/h5H,1H | 2-acetylpropanedinitrile | Acetylmalononitrile | MFCD00129155 | SCHEMBL6155982 | Propanedinitrile, acetyl- | DTXSID3039266

Storage

Room temperature

Overview

Description

Acetylmalononitrile is a malonitrile derivative and its rate accelerating effect on 2,2,6,6-tetramethylpiperidinyloxy (TEMPO)-mediated living free radical polymerization (LFRP) is reported.

Specifications

Synonyms

2-Acetylmalononitrile | Acetylmalononitrile, 98% | FT-0693015 | AKOS026730714 | J-003874 | InChI=1/C5H4N2O/c1-4(8)5(2-6)3-7/h5H, 1H | 2-acetylpropanedinitrile | Acetylmalononitrile | MFCD00129155 | SCHEMBL6155982 | Propanedinitrile, acetyl- | DTXSID3039266

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504762568
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504762568
• Canonical Smiles: CC(=O)C(C#N)C#N
• IUPAC Name: 2-acetylpropanedinitrile
• InChIKey: FGRLXMNNTHBYKL-UHFFFAOYSA-N
• INCHI: 1S/C5H4N2O/c1-4(8)5(2-6)3-7/h5H,1H3
• Isomeric SMILES: CC(=O)C(C#N)C#N
• Molecular Weight: 108.1
• Reaxy-Rn: 1748631
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1748631&ln=

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: Nitriles Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Ketone - Nitrile - Carbonitrile - Organic nitrogen compound - Cyanide - 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

• Melt Point(°C): 138-141° C (lit.)
• Molecular Weight: 108.100 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 108.032 Da
• Monoisotopic Mass: 108.032 Da
• Topological Polar Surface Area: 64.700 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 173.000
• 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