3,4-Dinitrobenzaldehyde , CAS No.35998-98-2

CAS: 35998-98-2 Cat. No.: D1349721 Formule: C₇H₄N₂O₅ Poids moléculaire: 196.12 Numéro CE: 805-117-8 PubChem CID: 3362201

Storage

Room temperature

Shipped In

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Specifications

Conditions de stockage de stockage

Room temperature

Expédié en

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Noms et identifiants

• Sourires canoniques: C1=CC(=C(C=C1C=O)[N+](=O)[O-])[N+](=O)[O-]
• IUPAC Name: 3,4-dinitrobenzaldehyde
• InChIKey: HWEAXMDJIUCDRB-UHFFFAOYSA-N
• INCHI: 1S/C7H4N2O5/c10-4-5-1-2-6(8(11)12)7(3-5)9(13)14/h1-4H
• Isomères SMILES: C1=CC(=C(C=C1C=O)[N+](=O)[O-])[N+](=O)[O-]
• PubChem CID: 3362201
• Poids moléculaire: 196.12

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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 Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• 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 - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aldehyde - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Organic salt - Organic cation - Aromatic homomonocyclic compound
• Description: 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

Propriétés chimiques et physiques

• Point de fusion (°C): 83-85
• Poids moléculaire: 196.120 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 196.012 Da
• Monoisotopic Mass: 196.012 Da
• Topological Polar Surface Area: 109.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 256.000
• 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

Foire aux questions

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 35998-98-2, the molecular formula is C7H4N2O5, and the molecular weight is 196.12 g/mol. InChIKey HWEAXMDJIUCDRB-UHFFFAOYSA-N.

What documentation is provided?

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