2-butene-1,4-diyl bis(bromoacetate) (CHEM043480)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 10:57:41 UTC
Update Date2016-11-09 01:22:56 UTC
Accession NumberCHEM043480
Identification
Common Name2-butene-1,4-diyl bis(bromoacetate)
ClassSmall Molecule
Description
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
But-2-ene-1,4-diyl bis(bromoacetate)MeSH
Bis(1,4-bromoacetoxy)-2-buteneMeSH
1,4-Bis(bromoacetoxy)-2-butene, (Z)-isomerMeSH
1,4-Bis(bromoacetoxy)-2-buteneMeSH
(2Z)-4-[(2-Bromoacetyl)oxy]but-2-en-1-yl 2-bromoacetic acidGenerator
Chemical FormulaC8H10Br2O4
Average Molecular Mass329.972 g/mol
Monoisotopic Mass327.895 g/mol
CAS Registry Number20679-58-7
IUPAC Name(2Z)-4-[(2-bromoacetyl)oxy]but-2-en-1-yl 2-bromoacetate
Traditional Name(2Z)-4-[(2-bromoacetyl)oxy]but-2-en-1-yl bromoacetate
SMILES[H]\C(COC(=O)CBr)=C(/[H])COC(=O)CBr
InChI IdentifierInChI=1S/C8H10Br2O4/c9-5-7(11)13-3-1-2-4-14-8(12)6-10/h1-2H,3-6H2/b2-1-
InChI KeySIHKVAXULDBIIY-UPHRSURJSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassDicarboxylic acids and derivatives
Direct ParentDicarboxylic acids and derivatives
Alternative Parents
Substituents
  • Dicarboxylic acid or derivatives
  • Alpha-halocarboxylic acid or derivatives
  • Alpha-halocarboxylic acid derivative
  • Carboxylic acid ester
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organobromide
  • Organohalogen compound
  • Carbonyl group
  • Alkyl halide
  • Alkyl bromide
  • 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 Solubility0.17 g/LALOGPS
logP2.55ALOGPS
logP1.65ChemAxon
logS-3.3ALOGPS
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.6 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity58.65 m³·mol⁻¹ChemAxon
Polarizability23.57 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00bc-1907000000-b29635871f5f0019a43eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-2901000000-31da74e018ada4a08af0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fkc-7900000000-0b97e8e79068d1193a4aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004r-0729000000-185cc9833ec98786afd1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kr-0900000000-4ce5f36936e1244e9a05Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-0900000000-a6498d9a5ff6c2a3a21eSpectrum
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 ID5355029
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available