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Bis(P-Nitrophenyl) Phosphate
CAS: 645-15-8 | C12H9N2O8P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
645-15-8
Molecular Formula:
C12H9N2O8P
Molecular Mass:
340.18 g/mol
Names and Synonyms:
Bis(P-Nitrophenyl) Phosphate
Phosphoric acid, bis(4-nitrophenyl) ester
Phosphoric acid, bis(p-nitrophenyl) ester
Phenol, p-nitro-, hydrogen phosphate
Bis(p-nitrophenyl) phosphate
Di-p-nitrophenyl phosphate
BNPP
p-Nitrophenyl monohydrogen phosphate
Bis(4-nitrophenyl) phosphate
Bis(4-nitrophenyl) hydrogen phosphate
Bis(p-nitrophenyl) hydrogen phosphate
NSC 59824
Bis-PNPP
Identifiers:
SMILES:
O=[N+]([O-])c1ccc(OP(=O)(O)Oc2ccc([N+](=O)[O-])cc2)cc1
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)
Key Properties
Melting Point
175 °C @ Solvent: Ethyl acetate
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 340.18 g/mol | CAS Common Chemistry |
| 340.184 g/mol | RDKit | |
| 340.009651878 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(OP(=O)(O)OC2=CC=C(C=C2)N(=O)=O)C=C1 | CAS Common Chemistry |
| 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) | CAS Common Chemistry |
| InChI Key | InChIKey=MHSVUSZEHNVFKW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 175 °C @ Solvent: Ethyl acetate | CAS Common Chemistry |
| Name | Bis(p-nitrophenyl) phosphate | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 142.04000000000002 Ų | RDKit |
| LogP | 3.0612000000000013 | RDKit |
| Molar Refractivity | 77.2741 | RDKit |
