2-Methyl-6-nitrobenzaldehyde - ≥97% , CAS No.107096-52-6

CAS: 107096-52-6 Cat. No.: M692664 Summenformel: C₈H₇NO₃ Molekulargewicht: 165.15 EG-Nummer: 967-782-1 PubChem CID: 14098278

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

≥97%

Storage

Room temperature

Reinheit

≥97%

Namen und Kennungen

• Kanonisches Lächeln: CC1=C(C(=CC=C1)[N+](=O)[O-])C=O
• IUPAC Name: 2-methyl-6-nitrobenzaldehyde
• InChIKey: LBHWNZFYCKTRFN-UHFFFAOYSA-N
• INCHI: 1S/C8H7NO3/c1-6-3-2-4-8(9(11)12)7(6)5-10/h2-5H,1H3
• Isomere SMILES: CC1=C(C(=CC=C1)[N+](=O)[O-])C=O
• PubChem CID: 14098278
• Molekulargewicht: 165.15

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: Nitrobenzaldehydes
• Alternative Parents: Nitrotoluenes 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 - Nitrotoluene - Benzaldehyde - Nitroaromatic compound - Benzoyl - Toluene - 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 salt - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aldehyde - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Organic cation - Aromatic homomonocyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 165.150 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 165.043 Da
• Monoisotopic Mass: 165.043 Da
• Topological Polar Surface Area: 62.900 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 187.000
• 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