Np mrd loader

Showing NP-Card for Phosphoryl chloride (NP0338334)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-11 14:57:25 UTC
Updated at2024-09-11 14:57:25 UTC
NP-MRD IDNP0338334
Secondary Accession NumbersNone
Natural Product Identification
Common NamePhosphoryl chloride
DescriptionPhosphoryl chloride, also known as [PCL3O] or phosphoroxidchlorid, 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. Phosphoryl chloride is possibly neutral. These descriptions do not consider a role for d-orbitals. Older textbooks favor a description that invokes participation of the d-orbitals on phosphorus. It features three P-Cl bonds and one very strong P=O double bond, with an estimated bond dissociation energy of 533.5 KJ/mol.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0338334 (Phosphoryl chloride)


  Mrv0541 02241220312D          

  5  4  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  4  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
Download

3D MOL for NP0338334 (Phosphoryl chloride)

Download
3D SDF for NP0338334 (Phosphoryl chloride)

  Mrv0541 02241220312D          

  5  4  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  4  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338334

> <DATABASE_NAME>
NP-MRD

> <SMILES>
ClP(Cl)(Cl)=O

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

> <INCHI_KEY>
XHXFXVLFKHQFAL-UHFFFAOYSA-N

> <FORMULA>
Cl3OP

> <MOLECULAR_WEIGHT>
153.332

> <EXACT_MASS>
151.875234255

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
9.437593255997738

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
phosphoroyl trichloride

> <JCHEM_LOGP>
1.2760851123333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
25.366999999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
phosphorus oxychloride

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0338334 (Phosphoryl chloride)
Download
PDB for NP0338334 (Phosphoryl chloride)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM    2 Cl   UNK     0       0.000  -1.540   0.000  0.00  0.00          Cl+0
HETATM    3 Cl   UNK     0      -1.540   0.000   0.000  0.00  0.00          Cl+0
HETATM    4  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM    5 Cl   UNK     0       1.540   0.000   0.000  0.00  0.00          Cl+0
CONECT    1    4                                                            
CONECT    2    4                                                            
CONECT    3    4                                                            
CONECT    4    1    2    3    5                                             
CONECT    5    4                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END

Download
3D PDB for NP0338334 (Phosphoryl chloride)
Download
SMILES for NP0338334 (Phosphoryl chloride)
ClP(Cl)(Cl)=O
Download
INCHI for NP0338334 (Phosphoryl chloride)
InChI=1S/Cl3OP/c1-5(2,3)4
Download
View in JSmol
Synonyms
ValueSource
[PCL3O]ChEBI
Phosphoric trichlorideChEBI
PhosphoroxidchloridChEBI
PhosphoroxychloridChEBI
PhosphortrichloridoxidChEBI
Phosphorus oxychlorideChEBI
Phosphorus trichloride oxideChEBI
Phosphorus(V) trichloride oxideChEBI
PhosphorylchloridChEBI
POCl3ChEBI
Trichlorure de phosphoryleChEBI
FosforoxychloridHMDB
OPCl3HMDB
Oxychlorid fosforecnyHMDB
Phosphoric chlorideHMDB
Phosphorous oxychlorideHMDB
PhosphoroxychlorideHMDB
Phosphorus chlorideHMDB
Phosphorus chloride oxide (pocl3)HMDB
Phosphorus oxide chlorideHMDB
Phosphorus oxide trichlorideHMDB
Phosphorus oxytrichlorideHMDB
Phosphorus(V) oxide chlorideHMDB
Phosphorus(V) oxychlorideHMDB
Phosphoryl trichlorideHMDB
TrichloridooxidophosphorusHMDB
Trichlorooxophosphorus(V)HMDB
Trichlorophosphine oxideHMDB
Trichlorophosphorus oxideHMDB
Phosphoryl chlorideChEBI
Chemical FormulaCl3OP
Average Mass153.3320 Da
Monoisotopic Mass151.87523 Da
IUPAC Namephosphoroyl trichloride
Traditional Namephosphorus oxychloride
CAS Registry NumberNot Available
SMILES
ClP(Cl)(Cl)=O
InChI Identifier
InChI=1S/Cl3OP/c1-5(2,3)4
InChI KeyXHXFXVLFKHQFAL-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
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.
KingdomInorganic compounds  
Super ClassHomogeneous non-metal compounds  
ClassHalogen organides  
Sub ClassHalogen oxides  
Direct ParentHalogen oxides  
Alternative Parents
Substituents
  • Halogen oxide
    • 

  • Inorganic oxide
Molecular FrameworkNot Available
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.28ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity25.37 m³·mol⁻¹ChemAxon
Polarizability9.44 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0034789  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB013347  
KNApSAcK IDNot Available
Chemspider ID23198  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPhosphoryl chloride  
METLIN IDNot Available
PubChem Compound24813  
PDB IDNot Available
ChEBI ID30336  
Good Scents IDNot Available
References
General ReferencesNot Available