Structural search and advanced query search is temporarily unavailable. We are working to fix this issue. Thank you for your support and patience.

Record Information
Version	2.0
Creation Date	2015-09-08 17:49:56 -0600
Update Date	2015-09-08 17:49:56 -0600
Secondary Accession Numbers	ECMDB24183
Identification
Name:	4-nitrophenylphosphate
Description
Structure	MOLSDF3D-SDFPDBSMILESInChI View 3D Structure × Structure for #<Compound:0xae90e9f4> Close
Synonyms:	4-Nitrophenylphosphoric acid
Chemical Formula:	C6H6NO6P
Weight:	Average: 219.0887 Monoisotopic: 218.993273441
InChI Key:	XZKIHKMTEMTJQX-UHFFFAOYSA-N
InChI:	InChI=1S/C6H6NO6P/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H2,10,11,12)
CAS number:	Not Available
IUPAC Name:	(4-nitrophenoxy)phosphonic acid
Traditional IUPAC Name:	4-nitrophenyl phosphate
SMILES:	OP(O)(=O)OC1=CC=C(C=C1)[N+]([O-])=O
Chemical Taxonomy
Description	belongs to the class of organic compounds known as phenyl phosphates. These are aromatic organooxygen compounds containing a phosphate group, which is O-esterified with a phenyl group.
Kingdom	Organic compounds
Super Class	Organic acids and derivatives
Class	Organic phosphoric acids and derivatives
Sub Class	Phosphate esters
Direct Parent	Phenyl phosphates
Alternative Parents	Nitrobenzenes Phenoxy compounds Nitroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Substituents	Phenyl phosphate Nitrobenzene Phenoxy compound Nitroaromatic compound Monocyclic benzene moiety Benzenoid C-nitro compound Organic nitro compound Organic oxoazanium Organic 1,3-dipolar compound Propargyl-type 1,3-dipolar organic compound Allyl-type 1,3-dipolar organic compound Organic nitrogen compound Hydrocarbon derivative Organooxygen compound Organonitrogen compound Organic oxide Organopnictogen compound Organic oxygen compound Aromatic homomonocyclic compound
Molecular Framework	Aromatic homomonocyclic compounds
External Descriptors	aryl phosphate (CHEBI:17440 )
Physical Properties
State:	Not Available
Charge:	-2
Melting point:	Not Available
Experimental Properties:	Property Value Source
Predicted Properties	Property Value Source Water Solubility 1.03 g/L ALOGPS logP 0.5 ALOGPS logP 0.96 ChemAxon logS -2.3 ALOGPS pKa (Strongest Acidic) 1.77 ChemAxon pKa (Strongest Basic) -9.7 ChemAxon Physiological Charge -2 ChemAxon Hydrogen Acceptor Count 5 ChemAxon Hydrogen Donor Count 2 ChemAxon Polar Surface Area 109.9 Ų ChemAxon Rotatable Bond Count 3 ChemAxon Refractivity 45.23 m³·mol⁻¹ ChemAxon Polarizability 16.61 ų ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter Yes ChemAxon Veber's Rule Yes ChemAxon MDDR-like Rule Yes ChemAxon
Biological Properties
Cellular Locations:	Cytoplasm
Reactions:	Water + 4-nitrophenylphosphate > Phosphate + 4-Nitrophenol
SMPDB Pathways:	Aminobenzoate Degradation PW000757
KEGG Pathways:	Not Available
EcoCyc Pathways:	Not Available
Concentrations
	Not Available
Spectra
Spectra:	Spectrum Type Description Splash Key GC-MS GC-MS Spectrum - GC-EI-TOF (Non-derivatized) splash10-01pt-1953000000-f98c304b3a6ab9cd2c5d View in MoNA GC-MS GC-MS Spectrum - GC-EI-TOF (Non-derivatized) splash10-01pt-1953000000-f98c304b3a6ab9cd2c5d View in MoNA Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive splash10-0hn0-3920000000-657f264f7fae01826457 View in MoNA Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive Not Available View in JSpectraViewer LC-MS/MS LC-MS/MS Spectrum - LC-ESI-QQ , negative splash10-014i-3090000000-f21aa9ac1a47ee6f3125 View in MoNA LC-MS/MS LC-MS/MS Spectrum - LC-ESI-QQ , negative splash10-004i-9000000000-c63df6191601e73b27fb View in MoNA LC-MS/MS LC-MS/MS Spectrum - LC-ESI-QQ , negative splash10-004i-9000000000-1dd228dda161ae54601f View in MoNA LC-MS/MS LC-MS/MS Spectrum - LC-ESI-QQ , negative splash10-004i-9000000000-7aa2269324d3d40f4c38 View in MoNA LC-MS/MS LC-MS/MS Spectrum - LC-ESI-QQ , negative splash10-004i-9000000000-90c742e07486b602e9c0 View in MoNA LC-MS/MS LC-MS/MS Spectrum - LC-ESI-QTOF , negative splash10-004i-9000000000-d99bb72e9136380d8698 View in MoNA LC-MS/MS LC-MS/MS Spectrum - LC-ESI-QTOF , negative splash10-004i-9000000000-027da95acd3eda7ca243 View in MoNA LC-MS/MS LC-MS/MS Spectrum - LC-ESI-QTOF , negative splash10-004i-9000000000-261d7b5a3ed6f38c7b78 View in MoNA LC-MS/MS LC-MS/MS Spectrum - LC-ESI-QTOF , positive splash10-00dl-9550000000-2caf54e289b4f89bf43f View in MoNA LC-MS/MS LC-MS/MS Spectrum - 30V, Negative splash10-004i-9000000000-027da95acd3eda7ca243 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Positive splash10-00di-2090000000-bf49b02fd8accd28c0ea View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-03dl-1690000000-65b1343789f97a63c59f View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-001j-8910000000-0c83bc1df690856d218a View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Negative splash10-0159-5090000000-4730832a25320a38eaf9 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Negative splash10-02u0-9170000000-08a8302b031ef8d35763 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Negative splash10-002b-9000000000-d53bff0ab80eab337c47 View in MoNA 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer
References
References:	Not Available
Synthesis Reference:	Not Available
Material Safety Data Sheet (MSDS)	Not Available
Links
External Links:	Resource Link CHEBI ID 17440 HMDB ID HMDB0060272 Pubchem Compound ID 378 Kegg ID C03360 ChemSpider ID Not Available Wikipedia ID Para-Nitrophenylphosphate BioCyc ID Not Available

Enzymes