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Molecule
Urea Hydrochloride
CAS: 506-89-8 · CH5ClN2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 506-89-8
- Molecular Formula
- CH5ClN2O
- Molecular Mass
- 96.52 g/mol
Identifiers
CAS Registry Number
506-89-8
SMILES
Cl.N=C(N)O
InChI Key
VYWQTJWGWLKBQA-UHFFFAOYSA-N
InChI
InChI=1S/CH4N2O.ClH/c2-1(3)4;/h(H4,2,3,4);1H
Names and Synonyms
- Urea Hydrochloride Synonym
- Urea, hydrochloride (1:1) Synonym
- Urea, monohydrochloride Synonym
- Urea hydrochloride Synonym
- Carbamide chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 96.52 g/mol | CAS Common Chemistry |
| 96.51700000000001 g/mol | RDKit | |
| 96.517 g/mol | RDKit | |
| 96.514 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(N)N | CAS Common Chemistry |
| Density | 1.336-1.341 g/cm3 | CAS Common Chemistry |
| InChI | InChI=1S/CH4N2O.ClH/c2-1(3)4;/h(H4,2,3,4);1H | CAS Common Chemistry |
| InChI Key | InChIKey=VYWQTJWGWLKBQA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 145 °C (decomp) | CAS Common Chemistry |
| Name | Urea hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 70.10000000000001 Ų | RDKit |
| 70.1 Ų | RDKit | |
| LogP | -0.14033000000000007 | RDKit |
| -0.1403 | RDKit | |
| Molar Refractivity | 21.790900000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 96.00904046 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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 = 96.52 g/mol. Edit any field — others recompute live.
