4-Ethyl-3-nitrobenzaldehyde - ≥97% , CAS No.4748-80-5

CAS: 4748-80-5 Cat. No.: E471154 Fórmula: C₉H₉NO₃ Peso molecular: 179.17 Número EC: 625-868-3

CALIDAD & PUREZA ≥97%

Synonyms

DTXSID50366168 | 4-ETHYL-3-NITROBENZALDEHYDE 97 | Z56912635 | 4-Ethyl-3-nitrobenzaldehyde | 4-ethyl-3-nitro-benzaldehyde | PQNRTCSIGGYXNB-UHFFFAOYSA-N | EN300-05396 | SCHEMBL2924523 | FT-0722578 | 4-Ethyl-3-nitrobenzaldehyde, 97% | AKOS001360330

Storage

Room temperature

Especificaciones

Sinónimos

DTXSID50366168 | 4-ETHYL-3-NITROBENZALDEHYDE 97 | Z56912635 | 4-Ethyl-3-nitrobenzaldehyde | 4-ethyl-3-nitro-benzaldehyde | PQNRTCSIGGYXNB-UHFFFAOYSA-N | EN300-05396 | SCHEMBL2924523 | FT-0722578 | 4-Ethyl-3-nitrobenzaldehyde, 97% | AKOS001360330

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

Pubchem Sid

488192042

Sonrisas canónicas

CCC1=C(C=C(C=C1)C=O)[N+](=O)[O-]

IUPAC Name

4-ethyl-3-nitrobenzaldehyde

InChIKey

PQNRTCSIGGYXNB-UHFFFAOYSA-N

INCHI

1S/C9H9NO3/c1-2-8-4-3-7(6-11)5-9(8)10(12)13/h3-6H,2H2,1H3

Isómeros SMILES

CCC1=C(C=C(C=C1)C=O)[N+](=O)[O-]

WGK Alemania

3

Peso molecular

179.17

Reaxy-Rn

2261125

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2261125&ln=

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: Nitroaromatic compounds Benzoyl derivatives Benzaldehydes Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzaldehyde - Benzaldehyde - Nitroaromatic compound - Benzoyl - Aryl-aldehyde - 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 - Organic oxide - Organooxygen compound - Organonitrogen compound - Aldehyde - Organopnictogen compound - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - 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

• Punto de inflamación (°F): >230 °F
• Punto de inflamación (°C): >110 °C
• Punto de ebullición (°C): 96-98°C/0.05mmHg
• Peso molecular: 179.170 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 179.058 Da
• Monoisotopic Mass: 179.058 Da
• Topological Polar Surface Area: 62.900 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 200.000
• 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