Record Information
Version1.0
Creation Date2016-05-20 14:54:54 UTC
Update Date2016-10-28 10:01:09 UTC
Accession NumberCHEM015932
Identification
Common Name(E)-3-Bromo-3-iodopropenoic acid
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • Disinfection Byproducts
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
(2E)-3-Bromo-3-iodoprop-2-enoateGenerator
(e)-3-Bromo-3-iodopropenoateGenerator
Chemical FormulaC3H2BrIO2
Average Molecular Mass276.855 g/mol
Monoisotopic Mass275.828 g/mol
CAS Registry NumberNot Available
IUPAC Name(2E)-3-bromo-3-iodoprop-2-enoic acid
Traditional Name(2E)-3-bromo-3-iodoprop-2-enoic acid
SMILES[H]\C(=C(\Br)I)C(O)=O
InChI IdentifierInChI=1S/C3H2BrIO2/c4-2(5)1-3(6)7/h1H,(H,6,7)/b2-1+
InChI KeySGIUNFQIGNIHIS-OWOJBTEDSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as acrylic acids and derivatives. These are organic compounds containing acrylic acid CH2=CHCO2H or a derivative thereof.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAcrylic acids and derivatives
Direct ParentAcrylic acids and derivatives
Alternative Parents
Substituents
  • Acrylic acid or derivatives
  • Vinylogous halide
  • Ketene acetal or derivatives
  • Iodoalkene
  • Bromoalkene
  • Haloalkene
  • Vinyl iodide
  • Vinyl halide
  • Vinyl bromide
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organoiodide
  • Organobromide
  • Organohalogen compound
  • Carbonyl group
  • 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 Solubility2.74 g/LALOGPS
logP1.99ALOGPS
logP2.71ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)2.01ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity46.62 m³·mol⁻¹ChemAxon
Polarizability14.72 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, Positivesplash10-056r-0090000000-0dcce8488cbb5d5bc291Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a6r-0090000000-bb5ab93751e6303446caSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-2940000000-794605735e930408cdc9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0190000000-e2de07a9740fd5b300a9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0790000000-50e844aa347e2224edb3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0008-0900000000-ca528b30b3d699e17183Spectrum
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 ID101353306
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available