2-(2-Nitroethyl)-1,3-dioxolane - ≥98% , CAS No.82891-99-4

CAS: 82891-99-4 Cat. No.: N186801 Peso molecular: 147.13

GRADE & PURITY ≥98%

Synonyms

MFCD00040621 | 2-[4-[(2-chloro-4-nitrophenyl)azo]-N-(2-cyanoethyl)anilino]ethylacetate | 3-Nitropropionaldehyde ethylene glycol acetal;2-(2-Nitroethyl)-1,3-dioxolane | GS-4141 | 3-Nitropropionaldehyde ethylene glycol acetal | A840472 | A847168 | AKOS00622

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

MFCD00040621 | 2-[4-[(2-chloro-4-nitrophenyl)azo]-N-(2-cyanoethyl)anilino]ethylacetate | 3-Nitropropionaldehyde ethylene glycol acetal;2-(2-Nitroethyl)-1, 3-dioxolane | GS-4141 | 3-Nitropropionaldehyde ethylene glycol acetal | A840472 | A847168 | AKOS00622

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: C1COC(O1)CC[N+](=O)[O-]
• IUPAC Name: 2-(2-nitroethyl)-1,3-dioxolane
• InChIKey: ZYXOSRQIZOOVTN-UHFFFAOYSA-N
• INCHI: 1S/C5H9NO4/c7-6(8)2-1-5-9-3-4-10-5/h5H,1-4H2
• Isómeros SMILES: C1COC(O1)CC[N+](=O)[O-]
• Peso molecular: 147.13
• Reaxy-Rn: 4177279
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4177279&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Dioxolanes
      • Subclass 1,3-dioxolanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Dioxolanes
• Subclass: 1,3-dioxolanes
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,3-dioxolanes
• Alternative Parents: C-nitro compounds Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Acetals Organopnictogen compounds Organonitrogen compounds Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Meta-dioxolane - C-nitro compound - Organic nitro compound - Acetal - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Oxacycle - Organic oxygen compound - Organic zwitterion - Organooxygen compound - Organic nitrogen compound - Organic salt - Organopnictogen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Aliphatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 1,3-dioxolanes. These are organic compounds containing 1,3-dioxolane, an aliphatic five-member ring with two oxygen atoms in ring positions 1 and 3.
• 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: 147.130 g/mol
• XLogP3: 0.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 147.053 Da
• Monoisotopic Mass: 147.053 Da
• Topological Polar Surface Area: 64.300 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 115.000
• 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