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

CAS: 1836-77-7 Cat. No.: C114514 Molecular Weight: 318.43 EC Number: 217-407-6

GRADE & PURITY 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

Specifications

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

Specifications & Purity

analytical standard

Storage

Room temperature

Shipped In

Normal

Grade

Analytical standard

Names and Identifiers

• Canonical Smiles: 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
• Isomeric SMILES: C1=CC(=CC=C1[N+](=O)[O-])OC2=C(C=C(C=C2Cl)Cl)Cl
• Molecular Weight: 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
    • Class Benzene and substituted derivatives
      • Subclass Diphenylethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Associated Targets(non-human)

Plasmodium berghei (192651 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Boil Point(°C): 210°C
• Melt Point(°C): 107°C
• Molecular Weight: 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

References

1. Yongfa Cheng, Lingzhi Cheong, Yongyong Li, Yongjiang Lou, Shiqian Fu.  (2023)  Sensitive and rapid electrochemical detection of nitroaromatic pesticides by the ordered macro-microporous ZIF-8 immobilized lipase-based sensor.  MICROCHEMICAL JOURNAL,      [PMID:] [10.1016/j.microc.2023.109007]

2. Jiale Lin, Cai Shen, Yongfa Cheng, Oi-Ming Lai, Chin-Ping Tan, Worawan Panpipat, Ling-Zhi Cheong.  (2024)  Thermo-Switchable Enzyme@Metal–Organic Framework for Selective Biocatalysis and Biosensing.  ACS Applied Materials & Interfaces,      [PMID:39052986] [10.1021/acsami.4c05208]