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Sodium Bis(4-Nitrophenyl) Phosphate
CAS: 4043-96-3 | C12H9N2NaO8P
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
4043-96-3
Molecular Formula:
C12H9N2NaO8P
Molecular Mass:
363.17 g/mol
Names and Synonyms:
Sodium Bis(4-Nitrophenyl) Phosphate
Phosphoric acid, bis(4-nitrophenyl) ester, sodium salt (1:1)
Phenol, p-nitro-, hydrogen phosphate, sodium salt
Phosphoric acid, bis(p-nitrophenyl) ester, sodium salt
Phosphoric acid, bis(4-nitrophenyl) ester, sodium salt
Sodium bis(p-nitrophenyl)phosphate
Sodium bis(4-nitrophenyl) phosphate
Sodium di(p-nitrophenyl) phosphate
Identifiers:
SMILES:
O=[N+]([O-])c1ccc(OP(=O)(O)Oc2ccc([N+](=O)[O-])cc2)cc1.[Na]
InChI:
InChI=1S/C12H9N2O8P.Na/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);
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 |
|---|
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 | 363.17 g/mol | CAS Common Chemistry |
| 363.17400000000004 g/mol | RDKit | |
| 362.999421158 g/mol | RDKit | |
| Canonical SMILES | [Na].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.Na/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=LMXBRLKQMVLVNN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sodium bis(4-nitrophenyl) phosphate | CAS Common Chemistry |
| Heavy Atom Count | 24 | 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 | 2.6804000000000006 | RDKit |
| Molar Refractivity | 83.02810000000001 | RDKit |
