2-{(E)-[(4-methylphenyl)imino]methyl}-4-nitrophenol , CAS No.20772-75-2

CAS: 20772-75-2 Cat. No.: E968814 Fórmula: C₁₄H₁₂N₂O₃ Peso molecular: 256.260 Número EC: 141-478-1

Storage

Room temperature

Especificaciones

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

Sonrisas canónicas

CC1=CC=C(C=C1)N=CC2=C(C=CC(=C2)[N+](=O)[O-])O

IUPAC Name

2-[(4-methylphenyl)iminomethyl]-4-nitrophenol

InChIKey

HYUCVMBEWMZQEB-UHFFFAOYSA-N

INCHI

1S/C14H12N2O3/c1-10-2-4-12(5-3-10)15-9-11-8-13(16(18)19)6-7-14(11)17/h2-9,17H,1H3

Peso molecular

256.260

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Phenols
      • Subclass Nitrophenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Phenols
• Subclass: Nitrophenols
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrophenols
• Alternative Parents: Nitrobenzenes Nitroaromatic compounds Toluenes 1-hydroxy-2-unsubstituted benzenoids Shiff bases Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organooxygen compounds Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrophenol - Nitrobenzene - Nitroaromatic compound - 1-hydroxy-2-unsubstituted benzenoid - Toluene - Monocyclic benzene moiety - C-nitro compound - Organic nitro compound - Shiff base - Aldimine - 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 zwitterion - Organooxygen compound - Organonitrogen compound - Organic salt - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Imine - Organic oxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as nitrophenols. These are compounds containing a nitrophenol moiety, which consists of a benzene ring bearing both a hydroxyl group and a nitro group on two different ring carbon atoms.
• 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: 256.260 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 256.085 Da
• Monoisotopic Mass: 256.085 Da
• Topological Polar Surface Area: 78.400 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 332.000
• 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