3-Methoxy-5-Nitrobenzonitrile - ≥98% , CAS No.33224-19-0

CAS: 33224-19-0 Cat. No.: M709113 Summenformel: C₈H₆N₂O₃ Molekulargewicht: 178.14 EG-Nummer: 894-419-3 PubChem CID: 4267958

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Reinheit

≥98%

Namen und Kennungen

• Kanonisches Lächeln: COC1=CC(=CC(=C1)[N+](=O)[O-])C#N
• IUPAC Name: 3-methoxy-5-nitrobenzonitrile
• InChIKey: IULAXWUZAPAHIH-UHFFFAOYSA-N
• INCHI: 1S/C8H6N2O3/c1-13-8-3-6(5-9)2-7(4-8)10(11)12/h2-4H,1H3
• Isomere SMILES: COC1=CC(=CC(=C1)[N+](=O)[O-])C#N
• PubChem CID: 4267958
• Molekulargewicht: 178.14

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrophenyl ethers
• Alternative Parents: Methoxyanilines Phenoxy compounds Nitroaromatic compounds Methoxybenzenes Benzonitriles Anisoles Alkyl aryl ethers Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Nitriles Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrophenyl ether - Methoxyaniline - Phenoxy compound - Nitroaromatic compound - Anisole - Benzonitrile - Phenol ether - Methoxybenzene - Alkyl aryl ether - C-nitro compound - Organic nitro compound - Ether - Carbonitrile - Nitrile - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organonitrogen compound - Cyanide - Organic oxide - Organooxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Organic salt - Organic cation - Aromatic homomonocyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 178.140 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 178.038 Da
• Monoisotopic Mass: 178.038 Da
• Topological Polar Surface Area: 78.800 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 240.000
• 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