2，3-Dichloro-1，4-dioxane - ≥97% , CAS No.95-59-0

CAS: 95-59-0 Cat. No.: D693397 分子式: C₄H₆Cl₂O₂ 分子量: 156.99 PubChem CID: 7246

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

仕様と純度

≥97%

保管条件

Room temperature

純度

≥97%

名前と識別子

• カノニカル・スマイル: C1COC(C(O1)Cl)Cl
• IUPAC Name: 2,3-dichloro-1,4-dioxane
• InChIKey: ZOZUXFQYIYUIND-UHFFFAOYSA-N
• INCHI: 1S/C4H6Cl2O2/c5-3-4(6)8-2-1-7-3/h3-4H,1-2H2
• 異性体SMILES: C1COC(C(O1)Cl)Cl
• PubChem CID: 7246
• 分子量: 156.99

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Dioxanes
• Subclass: 1,4-dioxanes
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,4-dioxanes
• Alternative Parents: Oxacyclic compounds Dialkyl ethers Organochlorides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Para-dioxane - Oxacycle - Ether - Dialkyl ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Alkyl halide - Alkyl chloride - Aliphatic heteromonocyclic compound
• 説明: 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

化学的性質と物理的性質

• 分子量: 156.990 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 155.974 Da
• Monoisotopic Mass: 155.974 Da
• Topological Polar Surface Area: 18.500 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 68.400
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1