Flonicamid - analytical standard , CAS No.158062-67-0

CAS: 158062-67-0 Cat. No.: F770772 Formula: C₉H₆F₃N₃O Molecular Weight: 229.16 EC Number: 605-127-0 PubChem CID: 9834513

GRADE & PURITY Analytical standard

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

analytical standard

Storage

Room temperature

Shipped In

Normal

Grade

Analytical standard

Names and Identifiers

Canonical Smiles

C1=CN=CC(=C1C(F)(F)F)C(=O)NCC#N

IUPAC Name

N-(cyanomethyl)-4-(trifluoromethyl)pyridine-3-carboxamide

InChIKey

RLQJEEJISHYWON-UHFFFAOYSA-N

INCHI

1S/C9H6F3N3O/c10-9(11,12)7-1-3-14-5-6(7)8(16)15-4-2-13/h1,3,5H,4H2,(H,15,16)

Isomeric SMILES

C1=CN=CC(=C1C(F)(F)F)C(=O)NCC#N

WGK Germany

2

PubChem CID

9834513

Molecular Weight

229.16

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Pyridinecarboxylic acids and derivatives
        • Level5 Pyridinecarboxamides
          • Level6 Nicotinamides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Pyridinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Pyridinecarboxamides
• Direct Parent: Nicotinamides
• Alternative Parents: Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Nitriles Carboximidic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nicotinamide - Heteroaromatic compound - Carboximidic acid - Carboximidic acid derivative - Carbonitrile - Nitrile - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Azacycle - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Organooxygen compound - Alkyl halide - Organic nitrogen compound - Alkyl fluoride - Hydrocarbon derivative - Organopnictogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nicotinamides. These are heterocyclic aromatic compounds containing a pyridine ring substituted at position 3 by a carboxamide group.
• 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: 229.160 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 229.046 Da
• Monoisotopic Mass: 229.046 Da
• Topological Polar Surface Area: 65.800 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 307.000
• 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