5，5-Bis(bromomethyl)-2-phenyl-1，3-dioxane - ≥95% , CAS No.3733-29-7

CAS: 3733-29-7 Cat. No.: B730176 Peso molecular: 350.05 Número EC: 107-930-7 PubChem CID: 21823070

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1C(COC(O1)C2=CC=CC=C2)(CBr)CBr
• IUPAC Name: 5,5-bis(bromomethyl)-2-phenyl-1,3-dioxane
• InChIKey: VGUUZSMFETVOJZ-UHFFFAOYSA-N
• INCHI: 1S/C12H14Br2O2/c13-6-12(7-14)8-15-11(16-9-12)10-4-2-1-3-5-10/h1-5,11H,6-9H2
• Isómeros SMILES: C1C(COC(O1)C2=CC=CC=C2)(CBr)CBr
• PubChem CID: 21823070
• Peso molecular: 350.05

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Dioxanes
• Subclass: 1,3-dioxanes
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,3-dioxanes
• Alternative Parents: Benzene and substituted derivatives Oxacyclic compounds Acetals Organobromides Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenoid - Monocyclic benzene moiety - Meta-dioxane - Oxacycle - Acetal - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organobromide - Organohalogen compound - Alkyl halide - Alkyl bromide - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 350.050 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 349.934 Da
• Monoisotopic Mass: 347.936 Da
• Topological Polar Surface Area: 18.500 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 203.000
• 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