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Molecule
(2-Hydroxyethyl)Urea
CAS: 2078-71-9 · C3H8N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2078-71-9
- Molecular Formula
- C3H8N2O2
- Molecular Mass
- 104.11 g/mol
Identifiers
CAS Registry Number
2078-71-9
SMILES
N=C(O)NCCO
InChI Key
CLAHOZSYMRNIPY-UHFFFAOYSA-N
InChI
InChI=1S/C3H8N2O2/c4-3(7)5-1-2-6/h6H,1-2H2,(H3,4,5,7)
Names and Synonyms
- (2-Hydroxyethyl)Urea Synonym
- Urea, N-(2-hydroxyethyl)- Synonym
- Urea, (2-hydroxyethyl)- Synonym
- N-(2-Hydroxyethyl)urea Synonym
- Monoethylolurea Synonym
- N-(β-Hydroxyethyl)urea Synonym
- (2-Hydroxyethyl)urea Synonym
- (β-Hydroxyethyl)urea Synonym
- Monoethanolurea Synonym
- 1-(2-Hydroxyethyl)urea Synonym
- NSC 1127 Synonym
- Hydrovance Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 104.11 g/mol | CAS Common Chemistry |
| 104.109 g/mol | RDKit | |
| Canonical SMILES | O=C(N)NCCO | CAS Common Chemistry |
| InChI | InChI=1S/C3H8N2O2/c4-3(7)5-1-2-6/h6H,1-2H2,(H3,4,5,7) | CAS Common Chemistry |
| InChI Key | InChIKey=CLAHOZSYMRNIPY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 94-95 °C | CAS Common Chemistry |
| Name | (2-Hydroxyethyl)urea | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 76.34 Ų | RDKit |
| LogP | -0.93893 | RDKit |
| -0.9389 | RDKit | |
| Molar Refractivity | 25.443999999999996 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 104.058577496 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 104.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H8N2O2.
