2-(2-Bromoethyl)-1,3-dioxane - ≥98% , CAS No.33884-43-4

CAS: 33884-43-4 Cat. No.: B113749 Molecular Weight: 195.05 Beilstein Registry Number: 1421628 EC Number: 251-716-7

GRADE & PURITY ≥98%

Synonyms

3-Bromopropionaldehyde trimethylene acetal | 1,3-Dioxane, 2-(2-bromoethyl)-; 2-(2-bromoethyl)-3-dioxane;3-Bromopropionaldehyde trimethylene acetal | AKOS015836230 | 2-(2-Bromoethyl)-1,3-dioxane, 98% | FT-0608433 | WMDHQEHPOVOEOG-UHFFFAOYSA- | MFCD00006567

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Overview

application：

2-(2-Bromoethyl)-1,3-dioxane was used in the synthesis of ketone adducts 2-[3-oxo-4(S)-(triphenylmethyl) amino-6-methylheptyl]-1,3-dioxane and 2-[3-oxo-4(S)-(triphenylmethyl)amino-6-methylheptyl]-1,3-dioxolane.

Specifications

Synonyms

3-Bromopropionaldehyde trimethylene acetal | 1, 3-Dioxane, 2-(2-bromoethyl)-; 2-(2-bromoethyl)-3-dioxane;3-Bromopropionaldehyde trimethylene acetal | AKOS015836230 | 2-(2-Bromoethyl)-1, 3-dioxane, 98% | FT-0608433 | WMDHQEHPOVOEOG-UHFFFAOYSA- | MFCD00006567

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1COC(OC1)CCBr
• IUPAC Name: 2-(2-bromoethyl)-1,3-dioxane
• InChIKey: WMDHQEHPOVOEOG-UHFFFAOYSA-N
• INCHI: 1S/C6H11BrO2/c7-3-2-6-8-4-1-5-9-6/h6H,1-5H2
• Isomeric SMILES: C1COC(OC1)CCBr
• WGK Germany: 3
• Molecular Weight: 195.05
• Beilstein: 1421628
• Reaxy-Rn: 1421628
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1421628&ln=

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 Organobromides Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Meta-dioxane - Oxacycle - Acetal - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organobromide - Organohalogen compound - Alkyl halide - Alkyl bromide - 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

• Solubility: ethanol: soluble 50 (μg/mL)
• Sensitivity: Light Sensitive；Air Sensitive；Heat sensitive
• Refractive Index: 1.481
• Flash Point(°F): 206.6 °F
• Flash Point(°C): 96°C
• Boil Point(°C): 67-70°C
• Molecular Weight: 195.050 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 193.994 Da
• Monoisotopic Mass: 193.994 Da
• Topological Polar Surface Area: 18.500 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 71.500
• 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