2-[(4-Methyl-2-nitrophenoxy)methyl]-1,3-thiazolidine , CAS No.675854-56-5

CAS: 675854-56-5 Cat. No.: M1234002 Peso molecular: 254.31 PubChem CID: 2807525

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: CC1=CC(=C(C=C1)OCC2NCCS2)[N+](=O)[O-]
• IUPAC Name: 2-[(4-methyl-2-nitrophenoxy)methyl]-1,3-thiazolidine
• InChIKey: HVXRYXDBZBPEJL-UHFFFAOYSA-N
• INCHI: 1S/C11H14N2O3S/c1-8-2-3-10(9(6-8)13(14)15)16-7-11-12-4-5-17-11/h2-3,6,11-12H,4-5,7H2,1H3
• Isómeros SMILES: CC1=CC(=C(C=C1)OCC2NCCS2)[N+](=O)[O-]
• PubChem CID: 2807525
• Peso molecular: 254.31

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrophenyl ethers
• Alternative Parents: Nitrotoluenes Phenoxy compounds Phenol ethers Nitroaromatic compounds Alkyl aryl ethers Thiazolidines Thiohemiaminal derivatives Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Dialkylthioethers Dialkylamines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitrophenyl ether - Nitrotoluene - Phenoxy compound - Nitroaromatic compound - Phenol ether - Alkyl aryl ether - Toluene - Thiazolidine - C-nitro compound - Organic nitro compound - Secondary aliphatic amine - Ether - Organic oxoazanium - Secondary amine - Thioether - Hemithioaminal - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Azacycle - Organoheterocyclic compound - Dialkylthioether - Amine - Organic oxygen compound - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Organic nitrogen compound - Organic oxide - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as nitrophenyl ethers. These are aromatic compounds containing a nitrobenzene moiety that carries an ether group on 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

Propiedades químicas y físicas

• Peso molecular: 254.310 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 254.073 Da
• Monoisotopic Mass: 254.073 Da
• Topological Polar Surface Area: 92.400 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 272.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1