4-Hydroxy-3-methoxy-5-nitrobenzonitrile - ≥98% , CAS No.79743-73-0

CAS: 79743-73-0 Cat. No.: H1300331 Formule: C₈H₆N₂O₄ Poids moléculaire: 194.14 PubChem CID: 77068356

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥98%

Propriétés du produit

• ALogP: 1.6

Noms et identifiants

• Sourires canoniques: COC1=CC(=CC(=C1O)[N+](=O)[O-])C#N
• InChIKey: GGHLLYMATFMQFI-UHFFFAOYSA-N
• INCHI: 1S/C8H6N2O4/c1-14-7-3-5(4-9)2-6(8(7)11)10(12)13/h2-3,11H,1H3
• Isomères SMILES: COC1=CC(=CC(=C1O)[N+](=O)[O-])C#N
• PubChem CID: 77068356
• Poids moléculaire: 194.14

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: Methoxyphenols Nitrophenols Methoxyanilines Anisoles Benzonitriles Methoxybenzenes Phenoxy compounds Nitroaromatic compounds Alkyl aryl ethers Nitriles Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Hydrocarbon derivatives Organic zwitterions Organic oxides Organic salts
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrophenyl ether - Methoxyphenol - Nitrophenol - Methoxyaniline - Phenoxy compound - Nitroaromatic compound - Anisole - Benzonitrile - Methoxybenzene - Phenol ether - Alkyl aryl ether - Phenol - C-nitro compound - Organic nitro compound - Ether - Carbonitrile - Nitrile - Organic oxoazanium - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic salt - Hydrocarbon derivative - Cyanide - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organic oxide - Organic zwitterion - Organic oxygen compound - 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

Propriétés chimiques et physiques

• Poids moléculaire: 194.140 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 194.033 Da
• Monoisotopic Mass: 194.033 Da
• Topological Polar Surface Area: 99.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 266.000
• 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

Foire aux questions

How should this product be stored?

Store at room temperature.