2-(Cyclohexylthio)-5-nitrobenzaldehyde - ≥95% , CAS No.175278-46-3

CAS: 175278-46-3 Cat. No.: N701333 Formula: C₁₃H₁₅NO₃S Peso molecolare: 265.33 PubChem CID: 2801622

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥95%

Nomi e identificatori

Sorrisi canonici

C1CCC(CC1)SC2=C(C=C(C=C2)[N+](=O)[O-])C=O

IUPAC Name

2-cyclohexylsulfanyl-5-nitrobenzaldehyde

InChIKey

KKPVOEAECFNQNB-UHFFFAOYSA-N

INCHI

1S/C13H15NO3S/c15-9-10-8-11(14(16)17)6-7-13(10)18-12-4-2-1-3-5-12/h6-9,12H,1-5H2

Isomeri SMILES

C1CCC(CC1)SC2=C(C=C(C=C2)[N+](=O)[O-])C=O

PubChem CID

2801622

Peso molecolare

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 Vinylogous thioesters 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 - Aryl-aldehyde - Alkylarylthioether - Vinylogous thioester - C-nitro compound - Organic nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Sulfenyl compound - Thioether - Organic oxoazanium - Aldehyde - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Descrizione: 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

Proprietà chimiche e fisiche

• Peso molecolare: 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