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(2-Hydroxyethyl)Urea
CAS: 2078-71-9 | C3H8N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2078-71-9
Molecular Formula:
C3H8N2O2
Molecular Weight:
104.109 g/mol
Names and Synonyms:
(2-Hydroxyethyl)Urea
Urea, N-(2-hydroxyethyl)-
Urea, (2-hydroxyethyl)-
N-(2-Hydroxyethyl)urea
Monoethylolurea
N-(β-Hydroxyethyl)urea
(2-Hydroxyethyl)urea
(β-Hydroxyethyl)urea
Monoethanolurea
1-(2-Hydroxyethyl)urea
NSC 1127
Hydrovance
Identifiers:
SMILES:
N=C(O)NCCO
InChI:
InChI=1S/C3H8N2O2/c4-3(7)5-1-2-6/h6H,1-2H2,(H3,4,5,7)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 104.11 g/mol | Legacy Database |
| cas-canonical-smile | O=C(N)NCCO None | Legacy Database |
| cas-inchi | InChI=1S/C3H8N2O2/c4-3(7)5-1-2-6/h6H,1-2H2,(H3,4,5,7) None | Legacy Database |
| cas-inchi-key | InChIKey=CLAHOZSYMRNIPY-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 94-95 °C None | Legacy Database |
| cas-name | (2-Hydroxyethyl)urea None | Legacy Database |
| LogP | -0.93893 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 104.109 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 104.058577496 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 4 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 76.34 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 25.443999999999996 | RDKit |
