2，5-Dinitroanisole - ≥97% , CAS No.3962-77-4

CAS: 3962-77-4 Cat. No.: D727156 Formule: C₇H₆N₂O₅ Poids moléculaire: 198.13 PubChem CID: 12860505

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Spécifications et pureté

≥97%

Conditions de stockage de stockage

Room temperature

Pureté

≥97%

Propriétés du produit

• ALogP: 1.5

Noms et identifiants

• Sourires canoniques: COC1=C(C=CC(=C1)[N+](=O)[O-])[N+](=O)[O-]
• IUPAC Name: 2-methoxy-1,4-dinitrobenzene
• InChIKey: MUBJXSCTPOBLCX-UHFFFAOYSA-N
• INCHI: 1S/C7H6N2O5/c1-14-7-4-5(8(10)11)2-3-6(7)9(12)13/h2-4H,1H3
• Isomères SMILES: COC1=C(C=CC(=C1)[N+](=O)[O-])[N+](=O)[O-]
• PubChem CID: 12860505
• Poids moléculaire: 198.13

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrophenyl ethers
• Alternative Parents: Methoxyanilines Phenoxy compounds Nitroaromatic compounds Methoxybenzenes Anisoles Alkyl aryl ethers Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrophenyl ether - Methoxyaniline - Phenoxy compound - Nitroaromatic compound - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - C-nitro compound - Organic nitro compound - Ether - Organic oxoazanium - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic salt - Hydrocarbon derivative - Organic oxide - Organic cation - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrophenyl ethers. These are aromatic compounds containing a nitrobenzene moiety that carries an ether group on the benzene ring.
• 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

Cibles associées (humaines)

HepG2 (196354 Activities)

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POLI Tchem DNA polymerase iota (116820 Activities)

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

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Mécanismes d'action

Propriétés chimiques et physiques

• Poids moléculaire: 198.130 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 198.028 Da
• Monoisotopic Mass: 198.028 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 233.000
• 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