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Molecule
Urea Dihydrogen Phosphate
CAS: 4861-19-2 · CH7N2O5P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4861-19-2
- Molecular Formula
- CH7N2O5P
- Molecular Mass
- 158.05 g/mol
Identifiers
CAS Registry Number
4861-19-2
SMILES
N=C(N)O.O=P(O)(O)O
InChI Key
DZHMRSPXDUUJER-UHFFFAOYSA-N
InChI
InChI=1S/CH4N2O.H3O4P/c2-1(3)4;1-5(2,3)4/h(H4,2,3,4);(H3,1,2,3,4)
Names and Synonyms
- Urea Dihydrogen Phosphate Synonym
- Urea, phosphate (1:1) Synonym
- Urea, compd. with H3PO4 Synonym
- Carbamide phosphoric acid Synonym
- Urea monophosphate Synonym
- Urea phosphate Synonym
- Urea orthophosphate Synonym
- Urea dihydrogen phosphate Synonym
- Bepikor 1 Synonym
- Urea compd. with phosphoric acid (1:1) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.05 g/mol | CAS Common Chemistry |
| 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 |
| 149.6 Ų | chempirical lib | |
| LogP | -1.4907299999999997 | RDKit |
| -1.4907 | RDKit | |
| Molar Refractivity | 28.805799999999998 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 158.009257954 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 158.05 g/mol. Edit any field — others recompute live.
