2-(6-Chloropyridazin-3-yl)-2-(4-methoxyphenyl)acetonitrile , CAS No.338752-84-4

CAS: 338752-84-4 Cat. No.: C1061306 Molecular Weight: 259.7 PubChem CID: 5706837

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)C(C#N)C2=NN=C(C=C2)Cl
• IUPAC Name: 2-(6-chloropyridazin-3-yl)-2-(4-methoxyphenyl)acetonitrile
• InChIKey: BNXJYNKMIAFMGY-UHFFFAOYSA-N
• INCHI: 1S/C13H10ClN3O/c1-18-10-4-2-9(3-5-10)11(8-15)12-6-7-13(14)17-16-12/h2-7,11H,1H3
• Isomeric SMILES: COC1=CC=C(C=C1)C(C#N)C2=NN=C(C=C2)Cl
• PubChem CID: 5706837
• Molecular Weight: 259.7

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers
      • Subclass Anisoles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Anisoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Anisoles
• Alternative Parents: Phenoxy compounds Methoxybenzenes Alkyl aryl ethers Pyridazines and derivatives Aryl chlorides Heteroaromatic compounds Nitriles Azacyclic compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenoxy compound - Anisole - Methoxybenzene - Alkyl aryl ether - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Pyridazine - Heteroaromatic compound - Azacycle - Ether - Carbonitrile - Nitrile - Organoheterocyclic compound - Cyanide - Organic oxygen compound - Organic nitrogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
• 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: 259.690 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 259.051 Da
• Monoisotopic Mass: 259.051 Da
• Topological Polar Surface Area: 58.800 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 309.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1