Back to Search
Urea Hydrochloride
CAS: 506-89-8 | CH5ClN2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
506-89-8
Molecular Formula:
CH5ClN2O
Molecular Weight:
96.51700000000001 g/mol
Names and Synonyms:
Urea Hydrochloride
Urea, hydrochloride (1:1)
Urea, monohydrochloride
Urea hydrochloride
Carbamide chloride
Identifiers:
SMILES:
Cl.N=C(N)O
InChI:
InChI=1S/CH4N2O.ClH/c2-1(3)4;/h(H4,2,3,4);1H
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 96.51700000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 96.00904046 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 70.10000000000001 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.14033000000000007 | RDKit |
| molecular_mass | 96.52 g/mol | Legacy Database |
| cas-canonical-smile | Cl.O=C(N)N None | Legacy Database |
| cas-density | 1.336-1.341 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/CH4N2O.ClH/c2-1(3)4;/h(H4,2,3,4);1H None | Legacy Database |
| cas-inchi-key | InChIKey=VYWQTJWGWLKBQA-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 145 °C (decomp) None | Legacy Database |
| cas-name | Urea hydrochloride None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 21.790900000000004 | RDKit |
