2-(4-Chloro-2-nitrophenyl)malonaldehyde - ≥95% , CAS No.205744-82-7

CAS: 205744-82-7 Cat. No.: C1341925 Summenformel: C₉H₆ClNO₄ Molekulargewicht: 227.61 EG-Nummer: 813-565-0 PubChem CID: 3818738

QUALITÄT & REINHEIT ≥95%

Storage

Room temperature

Shipped In

Normal

Spezifikationen

Spezifikationen & Reinheit

≥95%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥95%

Namen und Kennungen

Kanonisches Lächeln

C1=CC(=C(C=C1Cl)[N+](=O)[O-])C(C=O)C=O

IUPAC Name

2-(4-chloro-2-nitrophenyl)propanedial

InChIKey

NYLPVNGQGLWFEA-UHFFFAOYSA-N

INCHI

1S/C9H6ClNO4/c10-7-1-2-8(6(4-12)5-13)9(3-7)11(14)15/h1-6H

Isomere SMILES

C1=CC(=C(C=C1Cl)[N+](=O)[O-])C(C=O)C=O

PubChem CID

3818738

Molekulargewicht

227.61

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Phenylacetaldehydes Nitroaromatic compounds Chlorobenzenes Aryl chlorides 1,3-dicarbonyl compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organonitrogen compounds Organochlorides Organic salts Organic oxides Hydrocarbon derivatives Aldehydes Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Phenylacetaldehyde - Nitroaromatic compound - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - 1,3-dicarbonyl compound - Organic nitro compound - C-nitro compound - Organic 1,3-dipolar compound - Organic oxoazanium - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organonitrogen compound - Organochloride - Organohalogen compound - Aldehyde - Organic salt - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Organic cation - Aromatic homomonocyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Schmelzpunkt (°C): 140-143
• Molekulargewicht: 227.600 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 226.999 Da
• Monoisotopic Mass: 226.999 Da
• Topological Polar Surface Area: 80.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 257.000
• 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