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Methylol Urea
CAS: 1000-82-4 | C2H6N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1000-82-4
Molecular Formula:
C2H6N2O2
Molecular Weight:
90.082 g/mol
Names and Synonyms:
Methylol Urea
Common Name
Monomethylolurea
Synonym
NSC 13181
Synonym
Mono(hydroxymethyl)urea
Synonym
1-(Hydroxymethyl)urea
Synonym
N-(Hydroxymethyl)urea
Synonym
(Hydroxymethyl)urea
Synonym
N-Methylolurea
Synonym
Methylolurea
Synonym
Urea, (hydroxymethyl)-
Synonym
Urea, N-(hydroxymethyl)-
Synonym
Identifiers:
SMILES:
N=C(O)NCO
InChI:
InChI=1S/C2H6N2O2/c3-2(6)4-1-5/h5H,1H2,(H3,3,4,6)
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 | 90.082 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 90.042927432 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 4 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 76.34 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.98143 | RDKit |
| molecular_mass | 90.08 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Methylol_urea None | Legacy Database |
| cas-boiling-point | 110 °C None | Legacy Database |
| cas-canonical-smile | O=C(N)NCO None | Legacy Database |
| cas-inchi | InChI=1S/C2H6N2O2/c3-2(6)4-1-5/h5H,1H2,(H3,3,4,6) None | Legacy Database |
| cas-inchi-key | InChIKey=VGGLHLAESQEWCR-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 111 °C None | Legacy Database |
| cas-name | (Hydroxymethyl)urea None | Legacy Database |
| wikipedia-name | Methylol urea None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 20.576999999999998 | RDKit |