Home > Compound List > Compound details
66777-94-4 molecular structure
click picture or here to close

tris(4-nitrophenyl) phosphate

ChemBase ID: 111527
Molecular Formular: C18H12N3O10P
Molecular Mass: 461.275741
Monoisotopic Mass: 461.02603023
SMILES and InChIs

SMILES:
[O-][N+](=O)c1ccc(OP(=O)(Oc2ccc(cc2)[N+](=O)[O-])Oc2ccc(cc2)[N+](=O)[O-])cc1
Canonical SMILES:
O=P(Oc1ccc(cc1)[N+](=O)[O-])(Oc1ccc(cc1)[N+](=O)[O-])Oc1ccc(cc1)[N+](=O)[O-]
InChI:
InChI=1S/C18H12N3O10P/c22-19(23)13-1-7-16(8-2-13)29-32(28,30-17-9-3-14(4-10-17)20(24)25)31-18-11-5-15(6-12-18)21(26)27/h1-12H
InChIKey:
RZSPPBDBWOJRII-UHFFFAOYSA-N

Cite this record

CBID:111527 http://www.chembase.cn/molecule-111527.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tris(4-nitrophenyl) phosphate
IUPAC Traditional name
tris(4-nitrophenyl) phosphate
Synonyms
TRIS(p-NITROPHENYL)PHOSPHATE
Phosphoric acid tri(4-nitrophenyl ester)
Tris(4-nitrophenyl) phosphate
Phosphoric Acid Tris-(4-nitro-phenyl)ester
Tris(4-nitrophenyl)phosphate
CAS Number
66777-94-4
3871-20-3
EC Number
223-389-0
MDL Number
MFCD00024649
Beilstein Number
1898010
PubChem SID
24889869
162089388
PubChem CID
77473

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 77473 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.907606  LogD (pH = 7.4) 4.907606 
Log P 4.907606  Molar Refractivity 109.4057 cm3
Polarizability 40.72226 Å3 Polar Surface Area 182.22 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
156-158 °C expand Show data source
157-159°C expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
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
22 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301 expand Show data source
GHS Precautionary statements
P301 + P310 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥95% (HPLC) expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Empirical Formula (Hill Notation)
C18H12N3O10P expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05219694 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle