4-Iodo-2-methoxy-1-nitrobenzene - ≥97% , CAS No.860585-81-5

CAS: 860585-81-5 Cat. No.: I187200 Peso molecular: 279

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: COC1=C(C=CC(=C1)I)[N+](=O)[O-]
• IUPAC Name: 4-iodo-2-methoxy-1-nitrobenzene
• InChIKey: HIXMWPAZDDJWNC-UHFFFAOYSA-N
• INCHI: 1S/C7H6INO3/c1-12-7-4-5(8)2-3-6(7)9(10)11/h2-4H,1H3
• Isómeros SMILES: COC1=C(C=CC(=C1)I)[N+](=O)[O-]
• Peso molecular: 279
• Reaxy-Rn: 3260465
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3260465&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrophenyl ethers
• Alternative Parents: Phenoxy compounds Nitroaromatic compounds Methoxybenzenes Anisoles Iodobenzenes Alkyl aryl ethers Vinyl iodides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Iodoalkenes Organopnictogen compounds Organonitrogen compounds Organoiodides Organic oxoanionic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrophenyl ether - Phenoxy compound - Nitroaromatic compound - Methoxybenzene - Phenol ether - Anisole - Iodobenzene - Halobenzene - Alkyl aryl ether - Organic nitro compound - C-nitro compound - Iodoalkene - Haloalkene - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Vinyl iodide - Vinyl halide - Organic oxoazanium - Ether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organoiodide - Organic hyponitrite - Organohalogen compound - Aromatic homomonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 279.030 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 278.939 Da
• Monoisotopic Mass: 278.939 Da
• Topological Polar Surface Area: 55.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 171.000
• 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