Chlornitrofen - analytical standard , CAS No.1836-77-7

CAS: 1836-77-7 Cat. No.: C114514 Fórmula: C₁₂H₆C_l3NO₃ Peso molecular: 318.43 Número EC: 217-407-6

CALIDAD & PUREZA Analytical standard

Synonyms

Chlornitrofen|1836-77-7|Chlornitrofen [ISO]|1,3,5-TRICHLORO-2-(4-NITROPHENOXY)BENZENE|Benzene, 1,3,5-trichloro-2-(4-nitrophenoxy)-|2,4,6-Trichlorophenyl 4-nitrophenyl ether|4-Nitrophenyl 2,4,6-trichlorophenyl ether|2,4,6-Trichloro-4'-nitrodiphenyl ether|C

Storage

Room temperature

Shipped In

Normal

Especificaciones

Sinónimos

Chlornitrofen | 1836-77-7 | Chlornitrofen [ISO] | 1,3,5-TRICHLORO-2-(4-NITROPHENOXY)BENZENE | Benzene, 1,3,5-trichloro-2-(4-nitrophenoxy)- | 2,4,6-Trichlorophenyl 4-nitrophenyl ether | 4-Nitrophenyl 2,4,6-trichlorophenyl ether | 2,4,6-Trichloro-4'-nitrodiphenyl ether | C

Especificaciones y pureza

analytical standard

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Grado

Patrón analítico

Nombres e identificadores

Pubchem Sid

528775430

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/528775430

Sonrisas canónicas

C1=CC(=CC=C1[N+](=O)[O-])OC2=C(C=C(C=C2Cl)Cl)Cl

IUPAC Name

1,3,5-trichloro-2-(4-nitrophenoxy)benzene

InChIKey

XQNAUQUKWRBODG-UHFFFAOYSA-N

INCHI

1S/C12H6Cl3NO3/c13-7-5-10(14)12(11(15)6-7)19-9-3-1-8(2-4-9)16(17)18/h1-6H

Isómeros SMILES

C1=CC(=CC=C1[N+](=O)[O-])OC2=C(C=C(C=C2Cl)Cl)Cl

Peso molecular

318.43

Reaxy-Rn

1890443

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1890443&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Diphenylethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Diarylethers Nitrobenzenes Phenoxy compounds Phenol ethers Nitroaromatic compounds Chlorobenzenes Aryl chlorides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylether - Diaryl ether - Nitrobenzene - Phenoxy compound - Nitroaromatic compound - Phenol ether - Halobenzene - Chlorobenzene - 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 - Ether - Organic nitrogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
• External Descriptors: Diphenyl ether herbicides

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

Objetivos asociados (no humanos)

Plasmodium berghei (192651 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Punto de ebullición (°C): 210°C
• Punto de fusión (°C): 107°C
• Peso molecular: 318.500 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 316.941 Da
• Monoisotopic Mass: 316.941 Da
• Topological Polar Surface Area: 55.100 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 306.000
• 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