Record Information
Version1.0
Creation Date2016-05-20 14:52:52 UTC
Update Date2016-10-28 10:00:58 UTC
Accession NumberCHEM015917
Identification
Common NameEthylmagnesium bromide
ClassSmall Molecule
Description
Contaminant Sources
  • DEA Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
Ethyl magnesium bromideMeSH
Chemical FormulaC2H5BrMg
Average Molecular Mass133.271 g/mol
Monoisotopic Mass131.943 g/mol
CAS Registry NumberNot Available
IUPAC Namemagnesium(2+) ion ethanide bromide
Traditional Namemagnesium(2+) ion ethanide bromide
SMILES[Mg++].[Br-].C[CH2-]
InChI IdentifierInChI=1S/C2H5.BrH.Mg/c1-2;;/h1H2,2H3;1H;/q-1;;+2/p-1
InChI KeyFRIJBUGBVQZNTB-UHFFFAOYSA-M
Chemical Taxonomy
Description 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.
KingdomOrganic compounds
Super ClassOrganic salts
ClassOrganic metal salts
Sub ClassOrganic metal halides
Direct ParentOrganic metal halides
Alternative Parents
Substituents
  • Organic metal halide
  • Organic metal bromide salt
  • Hydrocarbon derivative
  • Organic bromide salt
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility6.87 g/LALOGPS
logP1.82ALOGPS
logP1.35ChemAxon
logS-1.3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity9.91 m³·mol⁻¹ChemAxon
Polarizability4.15 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-544ff1c282520704d21bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0900000000-3d3103f67f295f830fe4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-1900000000-48fba3c8da8ed1a784ecSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-3b74ef43679d9903536cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0900000000-3b74ef43679d9903536cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-0900000000-3b74ef43679d9903536cSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID101914
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available