4-Nitrodiphenyl Ether - ≥98%(GC) , CAS No.620-88-2

CAS: 620-88-2 Cat. No.: N159727 Molecular Weight: 215.21 EC Number: 210-656-1

GRADE & PURITY ≥98%(GC)

Synonyms

1-Nitro-4-phenoxybenzene | 1-Nitro-4-phenoxy-benzene | MFCD00007320 | nitrodiphenyl ether | 4-Nitrodifenylether [Czech] | 4-Nitrophenylphenylether | 1-PHENOXY-4-NITROBENZENE | AI3-09331 | p-Nitrophenyl phenyl ether | NSC57080 | NSC-57080 | 4-Nitrophenyl p

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1-Nitro-4-phenoxybenzene | 1-Nitro-4-phenoxy-benzene | MFCD00007320 | nitrodiphenyl ether | 4-Nitrodifenylether [Czech] | 4-Nitrophenylphenylether | 1-PHENOXY-4-NITROBENZENE | AI3-09331 | p-Nitrophenyl phenyl ether | NSC57080 | NSC-57080 | 4-Nitrophenyl p

Specifications & Purity

≥98%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488181549
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181549
• Canonical Smiles: C1=CC=C(C=C1)OC2=CC=C(C=C2)[N+](=O)[O-]
• IUPAC Name: 1-nitro-4-phenoxybenzene
• InChIKey: JDTMUJBWSGNMGR-UHFFFAOYSA-N
• INCHI: 1S/C12H9NO3/c14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11/h1-9H
• Isomeric SMILES: C1=CC=C(C=C1)OC2=CC=C(C=C2)[N+](=O)[O-]
• RTECS: KO2680000
• Molecular Weight: 215.21
• Reaxy-Rn: 2051911
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2051911&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 Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylether - Diaryl ether - Nitrobenzene - Phenoxy compound - Nitroaromatic compound - Phenol ether - C-nitro compound - Organic nitro compound - Ether - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - 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: 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

Associated Targets(non-human)

Alternaria alternata (757 Activities)

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Bipolaris sorokiniana (107 Activities)

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Fusarium oxysporum f. sp. vasinfectum (242 Activities)

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Pyricularia oryzae (1832 Activities)

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Alternaria brassicae (109 Activities)

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Fusarium graminearum (1554 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in Methanol
• Flash Point(°C): >110°C
• Boil Point(°C): 320°C
• Melt Point(°C): 61 °C
• Molecular Weight: 215.200 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 215.058 Da
• Monoisotopic Mass: 215.058 Da
• Topological Polar Surface Area: 55.100 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 225.000
• 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. Yaqi Qu, Hualiang An, Xinqiang Zhao, Yanji Wang.  (2024)  Insight into the roles of HEPES and ethanol in one-pot preparation of ZrO2@Pt catalyst for efficient selective hydrogenation of nitrobenzene.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2024.153949]