Chloridazon - ≥95% , CAS No.1698-60-8

CAS: 1698-60-8 Cat. No.: C770159 Molecular Weight: 221.64 Beilstein Registry Number: 397241 EC Number: 216-920-2 PubChem CID: 15546

GRADE & PURITY ≥95%

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature, Desiccated

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)N2C(=O)C(=C(C=N2)N)Cl
• IUPAC Name: 5-amino-4-chloro-2-phenylpyridazin-3-one
• InChIKey: WYKYKTKDBLFHCY-UHFFFAOYSA-N
• INCHI: 1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2
• Isomeric SMILES: C1=CC=C(C=C1)N2C(=O)C(=C(C=N2)N)Cl
• WGK Germany: 2
• RTECS: UR6125000
• PubChem CID: 15546
• Molecular Weight: 221.64
• Beilstein: 397241

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyridazines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyridazines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridazinones
• Alternative Parents: Aminopyridazines Benzene and substituted derivatives Aryl chlorides Vinylogous amides Heteroaromatic compounds Lactams Azacyclic compounds Primary amines Organopnictogen compounds Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aminopyridazine - Pyridazinone - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Vinylogous amide - Lactam - Azacycle - Amine - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridazinones. These are compounds containing a pyridazine ring which bears a ketone.
• External Descriptors: Pesticides

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: 221.640 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 221.036 Da
• Monoisotopic Mass: 221.036 Da
• Topological Polar Surface Area: 58.700 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 332.000
• 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