2-(Chloromethylidene)propanedinitrile - ≥95% , CAS No.10472-09-0

CAS: 10472-09-0 Cat. No.: C1016697 Molecular Weight: 112.520 EC Number: 970-720-6

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C(=C(C#N)C#N)Cl
• IUPAC Name: 2-(chloromethylidene)propanedinitrile
• InChIKey: ABWDYPYMGCFQPJ-UHFFFAOYSA-N
• INCHI: 1S/C4HClN2/c5-1-4(2-6)3-7/h1H
• Molecular Weight: 112.520

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organohalogen compounds
    • Class Vinyl halides
      • Subclass Vinyl chlorides

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Class: Vinyl halides
• Subclass: Vinyl chlorides
• Intermediate Tree Nodes: Not available
• Direct Parent: Vinyl chlorides
• Alternative Parents: Nitriles Chloroalkenes Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Chloroalkene - Haloalkene - Vinyl chloride - Nitrile - Carbonitrile - Organic nitrogen compound - Cyanide - Hydrocarbon derivative - Organonitrogen compound - Organochloride - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as vinyl chlorides. These are vinyl halides in which a chlorine atom is bonded to an sp2-hybridised carbon atom.
• 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

• Molecular Weight: 112.520 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 111.983 Da
• Monoisotopic Mass: 111.983 Da
• Topological Polar Surface Area: 47.600 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 156.000
• 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