Butylmagnesium chloride solution - 2.0 M in diethyl ether , CAS No.693-04-9

CAS: 693-04-9 Cat. No.: B433330 Molecular Weight: 116.87 Beilstein Registry Number: 3587228 EC Number: 211-739-5

GRADE & PURITY 2.0 M in diethyl ether

Synonyms

1-butyl magnesium chloride | UNII-4J83FGW852 | BuMgCl | butyl magnesium chloride | J-802168 | Butylmagnesium chloride | butyl-magnesium chloride | Butylmagnesium Chloride (23% in Tetrahydrofuran, ca. 2mol/L) | Magnesium, butylchloro- | AKOS015915256 | EIN

Storage

Room temperature

Specifications

Synonyms

1-butyl magnesium chloride | UNII-4J83FGW852 | BuMgCl | butyl magnesium chloride | J-802168 | Butylmagnesium chloride | butyl-magnesium chloride | Butylmagnesium Chloride (23% in Tetrahydrofuran, ca. 2mol/L) | Magnesium, butylchloro- | AKOS015915256 | EIN

Specifications & Purity

2.0 M in diethyl ether

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCC[CH2-].[Mg+2].[Cl-]
• IUPAC Name: magnesium;butane;chloride
• InChIKey: QUXHCILOWRXCEO-UHFFFAOYSA-M
• INCHI: 1S/C4H9.ClH.Mg/c1-3-4-2;;/h1,3-4H2,2H3;1H;/q-1;;+2/p-1
• Isomeric SMILES: CCC[CH2-].[Mg+2].[Cl-]
• WGK Germany: 3
• UN Number: 3399
• Molecular Weight: 116.87
• Beilstein: 3587228
• Reaxy-Rn: 3587228
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3587228&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 chloride salts Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Organic metal halide - Hydrocarbon derivative - Organic chloride salt - 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

• Flash Point(°F): 40 °C
• Flash Point(°C): 40°C
• Molecular Weight: 116.870 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 116.024 Da
• Monoisotopic Mass: 116.024 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 11.500
• 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: 3

XLogP3

References

1. Jin Wang, Chenchen Guo, Yongqiang Yu, Huabing Yin, Xueting Liu, Yang Jiang.  (2015)  Self-doped 3-hexylthiophene-b-sodium styrene sulfonate block copolymer: synthesis and its organization with CdSe quantum dots.  RSC Advances,  5  (23): (17905-17914).  [PMID:] [10.1039/C4RA15195J]