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Urea Dihydrogen Phosphate
CAS: 4861-19-2 | CH7N2O5P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4861-19-2
Molecular Formula:
CH7N2O5P
Molecular Mass:
158.05 g/mol
Names and Synonyms:
Urea Dihydrogen Phosphate
Urea, phosphate (1:1)
Urea, compd. with H3PO4
Carbamide phosphoric acid
Urea monophosphate
Urea phosphate
Urea orthophosphate
Urea dihydrogen phosphate
Bepikor 1
Urea compd. with phosphoric acid (1:1)
Identifiers:
SMILES:
N=C(N)O.O=P(O)(O)O
InChI:
InChI=1S/CH4N2O.H3O4P/c2-1(3)4;1-5(2,3)4/h(H4,2,3,4);(H3,1,2,3,4)
Key Properties
Melting Point
118-121 °C
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 |
|---|
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 | 158.05 g/mol | CAS Common Chemistry |
| 158.009257954 g/mol | RDKit | |
| Canonical SMILES | O=C(N)N.O=P(O)(O)O | CAS Common Chemistry |
| InChI | InChI=1S/CH4N2O.H3O4P/c2-1(3)4;1-5(2,3)4/h(H4,2,3,4);(H3,1,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=DZHMRSPXDUUJER-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 118-121 °C | CAS Common Chemistry |
| Name | Urea dihydrogen phosphate | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 147.86 Ų | RDKit |
| LogP | -1.4907299999999997 | RDKit |
| Molar Refractivity | 28.805799999999998 | RDKit |
