Record Information
Version1.0
Creation Date2016-05-19 01:46:17 UTC
Update Date2016-11-09 01:09:21 UTC
Accession NumberCHEM004470
Identification
Common NameZirconium tetrachloride
ClassSmall Molecule
DescriptionA zirconium coordination entity comprising four chlorine atoms bound to a central zirconium atom.
Contaminant Sources
  • Clean Air Act Chemicals
  • HPV EPA Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
TetrachlorozirconiumChEBI
Zirconium chlorideChEBI
Zirconium(IV) chlorideChEBI
ZRCL4ChEBI
Zirconium tetrachlorideMeSH
Chemical FormulaCl4Zr
Average Molecular Mass233.020 g/mol
Monoisotopic Mass229.780 g/mol
CAS Registry Number10026-11-6
IUPAC Namezirconium(4+) ion tetrachloride
Traditional Namezirconium(4+) ion tetrachloride
SMILES[Cl-].[Cl-].[Cl-].[Cl-].[Zr+4]
InChI IdentifierInChI=1S/4ClH.Zr/h4*1H;/q;;;;+4/p-4
InChI KeyDUNKXUFBGCUVQW-UHFFFAOYSA-J
Chemical Taxonomy
Description belongs to the class of inorganic compounds known as transition metal chlorides. These are inorganic compounds in which the largest halogen atom is Chlorine, and the heaviest metal atom is a transition metal.
KingdomInorganic compounds
Super ClassMixed metal/non-metal compounds
ClassTransition metal salts
Sub ClassTransition metal chlorides
Direct ParentTransition metal chlorides
Alternative Parents
Substituents
  • Transition metal chloride
  • Inorganic chloride salt
  • Inorganic salt
Molecular FrameworkNot Available
External Descriptors
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 Solubility3.95 g/LALOGPS
logP2.77ALOGPS
logP0.61ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)-7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity5.62 m³·mol⁻¹ChemAxon
Polarizability2.39 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-0090000000-33146e66c0c6d0a78b01Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0090000000-33146e66c0c6d0a78b01Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-0090000000-33146e66c0c6d0a78b01Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0090000000-6037195c95e0a99ce0faSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0090000000-6037195c95e0a99ce0faSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-0090000000-6037195c95e0a99ce0faSpectrum
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 LinkZirconium(IV)_chloride
Chemspider IDNot Available
ChEBI ID77566
PubChem Compound ID24817
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=12189860
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=18387331
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=19572587
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=21526849
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=22545205
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=23007677