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645-15-8 molecular structure
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bis(4-nitrophenoxy)phosphinic acid

ChemBase ID: 5066
Molecular Formular: C12H9N2O8P
Molecular Mass: 340.182221
Monoisotopic Mass: 340.00965189
SMILES and InChIs

SMILES:
c1cc([N+](=O)[O-])ccc1OP(=O)(O)Oc1ccc([N+](=O)[O-])cc1
Canonical SMILES:
OP(=O)(Oc1ccc(cc1)[N+](=O)[O-])Oc1ccc(cc1)[N+](=O)[O-]
InChI:
InChI=1S/C12H9N2O8P/c15-13(16)9-1-5-11(6-2-9)21-23(19,20)22-12-7-3-10(4-8-12)14(17)18/h1-8H,(H,19,20)
InChIKey:
MHSVUSZEHNVFKW-UHFFFAOYSA-N

Cite this record

CBID:5066 http://www.chembase.cn/molecule-5066.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
bis(4-nitrophenoxy)phosphinic acid
IUPAC Traditional name
bis(p-nitrophenyl)phosphate
Synonyms
bis(4-nitrophenyl) hydrogen phosphate
Di-4-nitrophenyl hydrogenphosphate
Bis(4-nitrophenyl) phosphate
Phosphoric Acid Bis-(4-nitro-phenyl)ester
Bis(4-nitrophenyl)phosphoric Acid
双(对硝基苯基)磷酸酯
双(4-硝基苯基)磷酸酯
CAS Number
645-15-8
EC Number
211-434-7
MDL Number
MFCD00007318
PubChem SID
160968497
24847590
99443889
PubChem CID
255

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 0.84982276  H Acceptors
H Donor LogD (pH = 5.5) 0.5576004 
LogD (pH = 7.4) 0.5553331  Log P 2.9317029 
Molar Refractivity 77.8211 cm3 Polarizability 29.04815 Å3
Polar Surface Area 147.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P 2.08  LOG S -4.47 
Solubility (Water) 1.16e-02 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
163-166°C expand Show data source
172-175 °C(lit.) expand Show data source
Storage Condition
-20°C Freezer expand Show data source
RTECS
TB8260000 expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
25 expand Show data source
Safety Statements
45 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H300 expand Show data source
GHS Precautionary statements
P264-P301 + P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Purity
99% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
(O2NC6H4O)2P(O)OH expand Show data source

DETAILS

DETAILS

DrugBank DrugBank Sigma Aldrich Sigma Aldrich TRC TRC
DrugBank - DB07418 external link
Drug information: experimental
Sigma Aldrich - 123943 external link
Packaging
1, 5, 10 g in glass bottle
Toronto Research Chemicals - B507600 external link
Inhibitor of enzyme. It is used for Phosphodiesterase Substrate.

REFERENCES

REFERENCES

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  • • Preuss, C.V., Biochem. Pharmacol., 51, 1661 (1996)
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PATENTS

PATENTS

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INTERNET

INTERNET

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