o-Tolylmagnesium bromide solution - 2.0M in diethyl ether , CAS No.932-31-0

CAS: 932-31-0 Cat. No.: O466410 Molecular Weight: 195.34 EC Number: 213-250-2

GRADE & PURITY 2.0M in diethyl ether

Synonyms

bromo(2-methylphenyl)magnesium | 2-Methylphenylmagnesium bromide | (2-methylphenyl)magnesium bromide | SB11311 | UNII-FST467XS7D | 2-methylphenyl magnesium bromide | 2-Methylphenylmagnesium bromide, 1.0 M in THF | Magnesium,bromo(2-methylphenyl)- | 2-meth

Storage

Room temperature

Overview

Description

o-Tolylmagnesium bromide solution can be used to prepare:An iridium(I) mesityl complex named Ir(o-tolyl)(CO)(dppe).4-(2-Methylphenyl)-4-oxobutanoic acid, a key intermediate for the synthesis of M1 muscarinic selective agonist AC-42 derivatives.

Specifications

Synonyms

bromo(2-methylphenyl)magnesium | 2-Methylphenylmagnesium bromide | (2-methylphenyl)magnesium bromide | SB11311 | UNII-FST467XS7D | 2-methylphenyl magnesium bromide | 2-Methylphenylmagnesium bromide, 1.0 M in THF | Magnesium, bromo(2-methylphenyl)- | 2-meth

Specifications & Purity

2.0M in diethyl ether

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC=CC=[C-]1.[Mg+2].[Br-]
• IUPAC Name: magnesium;methylbenzene;bromide
• InChIKey: YAMQOOCGNXAQGW-UHFFFAOYSA-M
• INCHI: 1S/C7H7.BrH.Mg/c1-7-5-3-2-4-6-7;;/h2-5H,1H3;1H;/q-1;;+2/p-1
• Isomeric SMILES: CC1=CC=CC=[C-]1.[Mg+2].[Br-]
• WGK Germany: 3
• Molecular Weight: 195.34
• Reaxy-Rn: 1099893
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1099893&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Organic metal halides Organic metal bromide salts Organic bromide salts Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Organic metal halide - Organic metal bromide salt - Hydrocarbon derivative - Organic bromide salt - Organic salt - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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

• Flash Point(°F): -40 °F
• Flash Point(°C): -40 °C
• Molecular Weight: 195.340 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 193.958 Da
• Monoisotopic Mass: 193.958 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 145.000
• 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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