4-(cyclohexylsulfanyl)-3-nitrobenzenecarbaldehyde - ≥95% , CAS No.270262-95-8

CAS: 270262-95-8 Cat. No.: N701083 Fórmula: C₁₃H₁₅NO₃S Peso molecular: 265.33 PubChem CID: 2779985

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Room temperature

Pureza

≥95%

Nomes e identificadores

• Sorrisos canónicos: C1CCC(CC1)SC2=C(C=C(C=C2)C=O)[N+](=O)[O-]
• IUPAC Name: 4-cyclohexylsulfanyl-3-nitrobenzaldehyde
• InChIKey: SXIMCYMJTYWOMN-UHFFFAOYSA-N
• INCHI: 1S/C13H15NO3S/c15-9-10-6-7-13(12(8-10)14(16)17)18-11-4-2-1-3-5-11/h6-9,11H,1-5H2
• SMILES isoméricas: C1CCC(CC1)SC2=C(C=C(C=C2)C=O)[N+](=O)[O-]
• PubChem CID: 2779985
• Peso molecular: 265.33

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: Thiophenol ethers Nitroaromatic compounds Benzoyl derivatives Benzaldehydes Alkylarylthioethers Sulfenyl compounds 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 - Aryl thioether - Nitroaromatic compound - Benzoyl - Thiophenol ether - Alkylarylthioether - Aryl-aldehyde - C-nitro compound - Organic nitro compound - Organic oxoazanium - Thioether - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Sulfenyl compound - Aldehyde - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Descrição: 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

Propriedades químicas e físicas

• Ponto de fusão (°C): 98-99°
• Peso molecular: 265.330 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 265.077 Da
• Monoisotopic Mass: 265.077 Da
• Topological Polar Surface Area: 88.200 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 299.000
• 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