Penthrichloral - ≥95% , CAS No.5684-90-2

CAS: 5684-90-2 Cat. No.: P1019106 Molecular Weight: 265.500 EC Number: EINECS227-151-7

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1C(COC(O1)C(Cl)(Cl)Cl)(CO)CO
• IUPAC Name: [5-(hydroxymethyl)-2-(trichloromethyl)-1,3-dioxan-5-yl]methanol
• InChIKey: QMSJBEPHXPSJPT-UHFFFAOYSA-N
• INCHI: 1S/C7H11Cl3O4/c8-7(9,10)5-13-3-6(1-11,2-12)4-14-5/h5,11-12H,1-4H2
• Molecular Weight: 265.500

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Dioxanes
      • Subclass 1,3-dioxanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Dioxanes
• Subclass: 1,3-dioxanes
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,3-dioxanes
• Alternative Parents: Oxacyclic compounds Acetals Primary alcohols Organochlorides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Meta-dioxane - Oxacycle - Acetal - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Organochloride - Organohalogen compound - Alkyl halide - Alkyl chloride - Alcohol - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 1,3-dioxanes. These are organic compounds containing 1,3-dioxane, an aliphatic six-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

Chemical and Physical Properties

• Molecular Weight: 265.500 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 263.972 Da
• Monoisotopic Mass: 263.972 Da
• Topological Polar Surface Area: 58.900 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 180.000
• 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