ContaminantDB: Phosphorus oxychloride

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 01:46:14 UTC

Update Date

2016-11-09 01:09:21 UTC

Accession Number

CHEM004469

Identification

Common Name

Phosphorus oxychloride

Class

Small Molecule

Description

Contaminant Sources

Clean Air Act Chemicals
EAFUS Chemicals
FooDB Chemicals
HPV EPA Chemicals
OECD HPV Chemicals
OSHA Hazardous Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
[PCL3O]	ChEBI
Phosphoric trichloride	ChEBI
Phosphoroxidchlorid	ChEBI
Phosphoroxychlorid	ChEBI
Phosphortrichloridoxid	ChEBI
Phosphorus oxychloride	ChEBI
Phosphorus trichloride oxide	ChEBI
Phosphorus(V) trichloride oxide	ChEBI
Phosphorylchlorid	ChEBI
POCl3	ChEBI
Trichlorure de phosphoryle	ChEBI
Fosforoxychlorid	HMDB
OPCl3	HMDB
Oxychlorid fosforecny	HMDB
Phosphoric chloride	HMDB
Phosphorous oxychloride	HMDB
Phosphoroxychloride	HMDB
Phosphorus chloride	HMDB
Phosphorus chloride oxide (pocl3)	HMDB
Phosphorus oxide chloride	HMDB
Phosphorus oxide trichloride	HMDB
Phosphorus oxytrichloride	HMDB
Phosphorus(V) oxide chloride	HMDB
Phosphorus(V) oxychloride	HMDB
Phosphoryl trichloride	HMDB
Trichloridooxidophosphorus	HMDB
Trichlorooxophosphorus(V)	HMDB
Trichlorophosphine oxide	HMDB
Trichlorophosphorus oxide	HMDB
Phosphoryl chloride	ChEBI

Chemical Formula

Cl₃OP

Average Molecular Mass

153.332 g/mol

Monoisotopic Mass

151.875 g/mol

CAS Registry Number

10025-87-3

IUPAC Name

phosphoroyl trichloride

Traditional Name

phosphorus oxychloride

SMILES

ClP(Cl)(Cl)=O

InChI Identifier

InChI=1S/Cl3OP/c1-5(2,3)4

InChI Key

XHXFXVLFKHQFAL-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of inorganic compounds known as halogen oxides. These are inorganic compounds containing an oxygen atom of an oxidation state of -2, in which the heaviest atom bonded to the oxygen is a halogen.

Kingdom

Inorganic compounds

Super Class

Homogeneous non-metal compounds

Class

Halogen organides

Sub Class

Halogen oxides

Direct Parent

Halogen oxides

Alternative Parents

Inorganic oxides

Substituents

Halogen oxide
Inorganic oxide

Molecular Framework

Not Available

External Descriptors

phosphorus coordination entity (CHEBI:30336 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
logP	1.28	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	25.37 m³·mol⁻¹	ChemAxon
Polarizability	9.44 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-0900000000-5c46befa3028eba4a34d	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0900000000-8ba138ebff631ad13b8f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0900000000-8ba138ebff631ad13b8f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-0900000000-8ba138ebff631ad13b8f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-dbc9a67946553812d424	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0900000000-dbc9a67946553812d424	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udi-0900000000-dbc9a67946553812d424	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0900000000-a197ffb7b5d9d2598f65	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0900000000-a197ffb7b5d9d2598f65	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gb9-0900000000-24baa9fa82667f75123c	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0034789

FooDB ID

FDB013347

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Chemspider ID

ChEBI ID

PubChem Compound ID

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

Phosphorus oxychloride (CHEM004469)

Structure for CHEM004469: Phosphorus oxychloride