2-(Iodomethyl)-1,4-dioxane , CAS No.64179-17-5

CAS: 64179-17-5 Cat. No.: I1058403 Formula: C5H9IO2 Numero EC: 962-931-7 PubChem CID: 2763045

Storage

Room temperature

Specifications

Condizioni di conservazione di stoccaggio

Room temperature

Nomi e identificatori

Sorrisi canonici

C1COC(CO1)CI

IUPAC Name

2-(iodomethyl)-1,4-dioxane

InChIKey

WWQGIZUTLRNTBG-UHFFFAOYSA-N

INCHI

1S/C5H9IO2/c6-3-5-4-7-1-2-8-5/h5H,1-4H2

Isomeri SMILES

C1COC(CO1)CI

PubChem CID

2763045

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Dioxanes
      • Subclass 1,4-dioxanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Dioxanes
• Subclass: 1,4-dioxanes
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,4-dioxanes
• Alternative Parents: Oxacyclic compounds Dialkyl ethers Organoiodides Hydrocarbon derivatives Alkyl iodides
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Para-dioxane - Oxacycle - Ether - Dialkyl ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organoiodide - Organohalogen compound - Alkyl iodide - Alkyl halide - Aliphatic heteromonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as 1,4-dioxanes. These are organic compounds containing 1,4-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 4.
• 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: 228.030 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 227.965 Da
• Monoisotopic Mass: 227.965 Da
• Topological Polar Surface Area: 18.500 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 67.400
• 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