4，5-Dichloro-2-nitrobenzaldehyde - ≥98% , CAS No.56990-04-6

CAS: 56990-04-6 Cat. No.: D700157 PubChem CID: 2749246

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=C(C(=CC(=C1Cl)Cl)[N+](=O)[O-])C=O
• IUPAC Name: 4,5-dichloro-2-nitrobenzaldehyde
• InChIKey: UDZBIAFPVQJADQ-UHFFFAOYSA-N
• INCHI: 1S/C7H3Cl2NO3/c8-5-1-4(3-11)7(10(12)13)2-6(5)9/h1-3H
• Isomeric SMILES: C1=C(C(=CC(=C1Cl)Cl)[N+](=O)[O-])C=O
• Alternate CAS: 56990-04-6
• PubChem CID: 2749246

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzaldehydes
• Alternative Parents: Nitroaromatic compounds Dichlorobenzenes Benzoyl derivatives Benzaldehydes Aryl chlorides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzaldehyde - Nitroaromatic compound - Benzaldehyde - Benzoyl - 1,2-dichlorobenzene - Chlorobenzene - Halobenzene - Aryl-aldehyde - Aryl chloride - Aryl halide - Organic nitro compound - C-nitro compound - Organic oxoazanium - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Aldehyde - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - 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

Chemical and Physical Properties

• Molecular Weight: 220.010 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 218.949 Da
• Monoisotopic Mass: 218.949 Da
• Topological Polar Surface Area: 62.900 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 218.000
• 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