Record Information
Version1.0
Creation Date2016-05-19 01:46:19 UTC
Update Date2016-10-28 10:00:59 UTC
Accession NumberCHEM004471
Identification
Common NamePhosphorus pentachloride
ClassSmall Molecule
Description
Contaminant Sources
  • Clean Air Act Chemicals
  • DEA Chemicals
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
[PCL5]ChEBI
PCL5ChEBI
Chemical FormulaCl5P
Average Molecular Mass208.220 g/mol
Monoisotopic Mass205.818 g/mol
CAS Registry Number10026-13-8
IUPAC Namepentachloro-λ⁵-phosphane
Traditional Namephosphorus pentachloride
SMILESClP(Cl)(Cl)(Cl)Cl
InChI IdentifierInChI=1S/Cl5P/c1-6(2,3,4)5
InChI KeyUHZYTMXLRWXGPK-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of inorganic compounds known as other non-metal halides. These are inorganic compounds containing 'other non-metals' and halogen.
KingdomInorganic compounds
Super ClassHomogeneous non-metal compounds
ClassOther non-metal halides
Sub ClassNot Available
Direct ParentOther non-metal halides
Alternative ParentsNot Available
Substituents
  • Other non-metal halide
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 Solubility0.028 g/LALOGPS
logP2.24ALOGPS
logP3.47ChemAxon
logS-3.9ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity35.88 m³·mol⁻¹ChemAxon
Polarizability14.09 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, Positivesplash10-0a4i-0090000000-31cfbaac57222b836c1fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0090000000-31cfbaac57222b836c1fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-0090000000-31cfbaac57222b836c1fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0090000000-6981bb98eb78be0f18f2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0090000000-6981bb98eb78be0f18f2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-0090000000-6981bb98eb78be0f18f2Spectrum
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 LinkPhosphorus pentachloride
Chemspider IDNot Available
ChEBI ID30335
PubChem Compound ID24819
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available