2,4-dichloro-N'-(6-chloro-2-pyridinyl)benzenecarbohydrazide - ≥90% , CAS No.400085-85-0

CAS: 400085-85-0 Cat. No.: D973833 Molecular Weight: 316.57 PubChem CID: 1482435

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Specifications & Purity

≥90%

Storage

Room temperature

Purity

≥90%

Names and Identifiers

• Canonical Smiles: C1=CC(=NC(=C1)Cl)NNC(=O)C2=C(C=C(C=C2)Cl)Cl
• IUPAC Name: 2,4-dichloro-N'-(6-chloropyridin-2-yl)benzohydrazide
• InChIKey: VACCZKJORKAJGP-UHFFFAOYSA-N
• INCHI: 1S/C12H8Cl3N3O/c13-7-4-5-8(9(14)6-7)12(19)18-17-11-3-1-2-10(15)16-11/h1-6H,(H,16,17)(H,18,19)
• Isomeric SMILES: C1=CC(=NC(=C1)Cl)NNC(=O)C2=C(C=C(C=C2)Cl)Cl
• PubChem CID: 1482435
• Molecular Weight: 316.57

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 4-halobenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: 4-halobenzoic acids and derivatives
• Alternative Parents: 2-halobenzoic acids and derivatives Benzoyl derivatives Dichlorobenzenes 2-halopyridines Aryl chlorides Imidolactams Vinylogous halides Heteroaromatic compounds Carboxylic acid hydrazides Azacyclic compounds Hydrocarbon derivatives Organic oxides Organochlorides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - Benzoyl - 1,3-dichlorobenzene - Chlorobenzene - 2-halopyridine - Halobenzene - Aryl chloride - Aryl halide - Pyridine - Imidolactam - Heteroaromatic compound - Vinylogous halide - Carboxylic acid hydrazide - Carboxylic acid derivative - Organoheterocyclic compound - Azacycle - Hydrocarbon derivative - 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 4-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 4-position of the benzene ring.
• 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: 316.600 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 314.973 Da
• Monoisotopic Mass: 314.973 Da
• Topological Polar Surface Area: 54.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 319.000
• 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