3-Nitro-5-(trifluoromethyl)benzaldehyde - ≥98% , CAS No.284047-98-9

CAS: 284047-98-9 Cat. No.: N733475 Peso molecular: 219.12 Número EC: 985-803-2 PubChem CID: 53404039

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: C1=C(C=C(C=C1C(F)(F)F)[N+](=O)[O-])C=O
• IUPAC Name: 3-nitro-5-(trifluoromethyl)benzaldehyde
• InChIKey: URVBLBRJDUDNKP-UHFFFAOYSA-N
• INCHI: 1S/C8H4F3NO3/c9-8(10,11)6-1-5(4-13)2-7(3-6)12(14)15/h1-4H
• Isómeros SMILES: C1=C(C=C(C=C1C(F)(F)F)[N+](=O)[O-])C=O
• CAS alternativo: 284047-98-9
• PubChem CID: 53404039
• Peso molecular: 219.12

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: Nitrobenzaldehydes
• Alternative Parents: Trifluoromethylbenzenes Nitroaromatic compounds Benzoyl derivatives Benzaldehydes Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organic salts Organic oxides Hydrocarbon derivatives Alkyl fluorides Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzaldehyde - Trifluoromethylbenzene - Benzaldehyde - Nitroaromatic compound - Benzoyl - Aryl-aldehyde - C-nitro compound - Organic nitro compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Aldehyde - Alkyl fluoride - Organic salt - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organic oxide - Organohalogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Organic cation - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as nitrobenzaldehydes. These are nitrobenzenes that carry an aldehyde group at any position of 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: 219.120 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 219.014 Da
• Monoisotopic Mass: 219.014 Da
• Topological Polar Surface Area: 62.900 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 261.000
• 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