Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=C(C=CC(=C1)[N+](=O)[O-])C2=CC=C(O2)CO
• IUPAC Name: [5-(2-methyl-4-nitrophenyl)furan-2-yl]methanol
• InChIKey: BGGGPABHVBOPET-UHFFFAOYSA-N
• INCHI: 1S/C12H11NO4/c1-8-6-9(13(15)16)2-4-11(8)12-5-3-10(7-14)17-12/h2-6,14H,7H2,1H3
• Isómeros SMILES: CC1=C(C=CC(=C1)[N+](=O)[O-])C2=CC=C(O2)CO
• PubChem CID: 738659
• Peso molecular: 233.223

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: Nitrobenzenes
• Alternative Parents: Nitrotoluenes Nitroaromatic compounds Heteroaromatic compounds Furans Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Primary alcohols Organopnictogen compounds Organonitrogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitrobenzene - Nitrotoluene - Nitroaromatic compound - Toluene - Furan - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organoheterocyclic compound - Oxacycle - Organic zwitterion - Aromatic alcohol - Organic oxide - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Alcohol - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
• 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: 233.220 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 233.069 Da
• Monoisotopic Mass: 233.069 Da
• Topological Polar Surface Area: 79.200 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 278.000
• 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