Niclofolan - ≥95% , CAS No.10331-57-4

CAS: 10331-57-4 Cat. No.: N709588 EC Number: 233-720-0 PubChem CID: 5284586

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Action Type

INHIBITOR

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=C(C=C(C(=C1C2=C(C(=CC(=C2)Cl)[N+](=O)[O-])O)O)[N+](=O)[O-])Cl
• IUPAC Name: 4-chloro-2-(5-chloro-2-hydroxy-3-nitrophenyl)-6-nitrophenol
• InChIKey: XULACPAEUUWKFX-UHFFFAOYSA-N
• INCHI: 1S/C12H6Cl2N2O6/c13-5-1-7(11(17)9(3-5)15(19)20)8-2-6(14)4-10(12(8)18)16(21)22/h1-4,17-18H
• Isomeric SMILES: C1=C(C=C(C(=C1C2=C(C(=CC(=C2)Cl)[N+](=O)[O-])O)O)[N+](=O)[O-])Cl
• Alternate CAS: 10331-57-4
• PubChem CID: 5284586
• MeSH Entry Terms: Bayer 3625;Bayer 9015;Bilevon M;Bilevon R;Dertil;Distolon;Distolone;Menichlopholan;Niclofan;Niclofolan

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives
        • Level5 Chlorinated biphenyls
          • Level6 Polychlorinated biphenyls

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Chlorinated biphenyls
• Direct Parent: Polychlorinated biphenyls
• Alternative Parents: Nitrophenols Nitrobenzenes P-chlorophenols Nitroaromatic compounds Chlorobenzenes Aryl chlorides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Polychlorinated biphenyl - Nitrophenol - Nitrobenzene - 4-halophenol - Nitroaromatic compound - 4-chlorophenol - Chlorobenzene - Halobenzene - Phenol - Aryl halide - Aryl chloride - Organic nitro compound - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic oxide - Hydrocarbon derivative - Organochloride - Organohalogen compound - Organonitrogen compound - Organic nitrogen compound - Organooxygen compound - Organic oxygen compound - Organic salt - Organic cation - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as polychlorinated biphenyls. These are organic compounds containing at least two chlorine atoms attached to either benzene ring of the biphenyl moiety.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 345.090 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 343.96 Da
• Monoisotopic Mass: 343.96 Da
• Topological Polar Surface Area: 132.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 402.000
• 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