1-Methyl-1-propenylmagnesium bromide - 0.5 M in THF , CAS No.85676-85-3

CAS: 85676-85-3 Cat. No.: M140778 Molecular Weight: 159.31 EC Number: 629-662-4

GRADE & PURITY 0.5 M in THF

Synonyms

MFCD00192318 | SCHEMBL1168380 | (E)-but-2-en-2-ylmagnesium bromide | Magnesium, bromo(1-methyl-1-propenyl)- | 1-Methyl-1-propenyl magnesium bromide | bromo[(1E)-1-methyl-1-propen-1-yl]magnesium | 1-methylpropenylmagnesium bromide | FEJKWDUHNFCDRZ-UHFFFAOY

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

MFCD00192318 | SCHEMBL1168380 | (E)-but-2-en-2-ylmagnesium bromide | Magnesium, bromo(1-methyl-1-propenyl)- | 1-Methyl-1-propenyl magnesium bromide | bromo[(1E)-1-methyl-1-propen-1-yl]magnesium | 1-methylpropenylmagnesium bromide | FEJKWDUHNFCDRZ-UHFFFAOY

Specifications & Purity

0.5 M in THF

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC=[C-]C.[Mg+2].[Br-]
• IUPAC Name: magnesium;but-2-ene;bromide
• InChIKey: FGYXQBPXHQHYNU-UHFFFAOYSA-M
• INCHI: 1S/C4H7.BrH.Mg/c1-3-4-2;;/h3H,1-2H3;1H;/q-1;;+2/p-1
• Isomeric SMILES: CC=[C-]C.[Mg+2].[Br-]
• WGK Germany: 3
• UN Number: 3399
• Packing Group: II
• Molecular Weight: 159.31
• Reaxy-Rn: 4174639
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4174639&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic salts
    • Class Organic metal salts
      • Subclass Organic metal halides

• Kingdom: Organic compounds
• Superclass: Organic salts
• Class: Organic metal salts
• Subclass: Organic metal halides
• Intermediate Tree Nodes: Not available
• Direct Parent: Organic metal halides
• Alternative Parents: Organic metal bromide salts Organic bromide salts Hydrocarbon derivatives Organic cations
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Organic metal halide - Organic metal bromide salt - Hydrocarbon derivative - Organic bromide salt - Organic cation - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as organic metal halides. These are organic compounds containing metals and halogens. Some are ionic while others are covalently bonded.
• 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

• Sensitivity: Heat sensitive；Hygroscopic
• Flash Point(°F): -14.8 °F
• Flash Point(°C): -26 °C
• Boil Point(°C): 67 °C
• Molecular Weight: 159.310 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 157.958 Da
• Monoisotopic Mass: 157.958 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 26.700
• 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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