3,4-(Methylenedioxy)phenylmagnesium bromide solution - 1.0M in THF: toluene (1:1) , CAS No.17680-04-5

CAS: 17680-04-5 Cat. No.: M466155 Molecular Weight: 225.32 EC Number: 806-299-1

GRADE & PURITY 1.0M in THF: toluene (1:1)

Synonyms

3.4-methylene dioxy-phenyl-magnesium bromide | MFCD01863705 | 3,4-(Methylenedioxy)phenylmagnesium bromide | 3,4-methylenedioxyphenyl magnesium bromide | JFUHZUGUHBLMLB-UHFFFAOYSA-M | benzo[d][1,3]dioxol-5-ylmagnesium bromide | 3,4-(Methylenedioxy)phenylma

Storage

Room temperature

Overview

Description

3,4-(Methylenedioxy)phenylmagnesium bromide can be used as a reagent in the total synthesis of (+ )-paulownin from the starting material (R)-( + )-3-hydroxybutanolide. It is also used in the total synthesis of (+)-vittatine , and (+)-magnostellin C.

Specifications

Synonyms

3.4-methylene dioxy-phenyl-magnesium bromide | MFCD01863705 | 3, 4-(Methylenedioxy)phenylmagnesium bromide | 3, 4-methylenedioxyphenyl magnesium bromide | JFUHZUGUHBLMLB-UHFFFAOYSA-M | benzo[d][1, 3]dioxol-5-ylmagnesium bromide | 3, 4-(Methylenedioxy)phenylma

Specifications & Purity

1.0M in THF: toluene (1:1)

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1OC2=C(O1)C=[C-]C=C2.[Mg+2].[Br-]
• IUPAC Name: magnesium;5H-1,3-benzodioxol-5-ide;bromide
• InChIKey: KLRLIDQAFFVFCV-UHFFFAOYSA-M
• INCHI: 1S/C7H5O2.BrH.Mg/c1-2-4-7-6(3-1)8-5-9-7;;/h1,3-4H,5H2;1H;/q-1;;+2/p-1
• Isomeric SMILES: C1OC2=C(O1)C=[C-]C=C2.[Mg+2].[Br-]
• UN Number: 2924
• Packing Group: II
• Molecular Weight: 225.32
• Reaxy-Rn: 4673593
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4673593&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzodioxoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzodioxoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzodioxoles
• Alternative Parents: Benzenoids Oxacyclic compounds Organic metal halides Organic metal bromide salts Acetals Organic bromide salts Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzodioxole - Benzenoid - Organic metal halide - Oxacycle - Organic metal bromide salt - Acetal - Organic oxygen compound - Hydrocarbon derivative - Organic bromide salt - Organic salt - Organooxygen compound - Organic cation - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.
• 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: 225.320 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 223.932 Da
• Monoisotopic Mass: 223.932 Da
• Topological Polar Surface Area: 18.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 220.000
• 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: 3

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