3-methoxy-5-nitrophenol - ≥97% , CAS No.7145-49-5

CAS: 7145-49-5 Cat. No.: M696842 PubChem CID: 252417

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: COC1=CC(=CC(=C1)O)[N+](=O)[O-]
• IUPAC Name: 3-methoxy-5-nitrophenol
• InChIKey: YETHUNXROLCEGJ-UHFFFAOYSA-N
• INCHI: 1S/C7H7NO4/c1-12-7-3-5(8(10)11)2-6(9)4-7/h2-4,9H,1H3
• Isómeros SMILES: COC1=CC(=CC(=C1)O)[N+](=O)[O-]
• CAS alternativo: 7145-49-5
• PubChem CID: 252417
• Número NSC: 74342

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: Nitrophenols Methoxyphenols Methoxyanilines Phenoxy compounds Anisoles Nitroaromatic compounds Methoxybenzenes 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Alkyl aryl ethers Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Hydrocarbon derivatives Organic oxides Organic zwitterions Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrophenyl ether - Methoxyphenol - Nitrophenol - Methoxyaniline - Phenoxy compound - Nitroaromatic compound - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - 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 - Organonitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organic nitrogen compound - Organic zwitterion - Organopnictogen 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: 169.130 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 169.038 Da
• Monoisotopic Mass: 169.038 Da
• Topological Polar Surface Area: 75.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 167.000
• 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