Fipronil sulfoxide solution - 100μg/ml in acetonitrile , CAS No.120067-83-6

CAS: 120067-83-6 Cat. No.: F710432 Formula: C₁₂H₄Cl₂F₆N₄S Molecular Weight: 421.15 EC Number: 601-662-9 PubChem CID: 9953940

GRADE & PURITY 100μg/ml in acetonitrile

Storage

Room temperature

Specifications

Specifications & Purity

100μg/ml in acetonitrile

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)SC(F)(F)F)N)Cl)C(F)(F)F
• IUPAC Name: 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile
• InChIKey: FQXWEKADCSXYOC-UHFFFAOYSA-N
• INCHI: 1S/C12H4Cl2F6N4S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)25-12(18,19)20/h1-2H,22H2
• Isomeric SMILES: C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)SC(F)(F)F)N)Cl)C(F)(F)F
• PubChem CID: 9953940
• Molecular Weight: 421.15

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrazoles
• Alternative Parents: Trifluoromethylbenzenes Dichlorobenzenes Alkylarylthioethers Aryl chlorides Heteroaromatic compounds Trihalomethanes Sulfenyl compounds Nitriles Azacyclic compounds Primary amines Organopnictogen compounds Organofluorides Organochlorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - Trifluoromethylbenzene - Aryl thioether - 1,3-dichlorobenzene - Chlorobenzene - Halobenzene - Alkylarylthioether - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Trihalomethane - Thioether - Sulfenyl compound - Azacycle - Carbonitrile - Nitrile - Primary amine - Organochloride - Organohalogen compound - Organofluoride - Organonitrogen compound - Alkyl fluoride - Hydrocarbon derivative - Halomethane - Organosulfur compound - Organopnictogen compound - Organic nitrogen compound - Amine - Alkyl halide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
• External Descriptors: pyrazoles - nitrile - organic sulfide - dichlorobenzene - (trifluoromethyl)benzenes

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: 421.100 g/mol
• XLogP3: 5.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 2
• Exact Mass: 419.944 Da
• Monoisotopic Mass: 419.944 Da
• Topological Polar Surface Area: 92.900 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 526.000
• 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