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Dimethylurea
CAS: 96-31-1 | C3H8N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
96-31-1
Molecular Formula:
C3H8N2O
Molecular Mass:
88.11 g/mol
Names and Synonyms:
Dimethylurea
Urea, N,N′-dimethyl-
Urea, 1,3-dimethyl-
N,N′-Dimethylurea
1,3-Dimethylurea
Symmetric dimethylurea
sym-Dimethylurea
NSC 14910
NSC 24823
Identifiers:
SMILES:
CN=C(O)NC
InChI:
InChI=1S/C3H8N2O/c1-4-3(6)5-2/h1-2H3,(H2,4,5,6)
Key Properties
Boiling Point
268-270 °C
CAS Common Chemistry
Melting Point
108 °C
CAS Common Chemistry
Density
1.14 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 88.11 g/mol | CAS Common Chemistry |
| 88.063662876 g/mol | RDKit | |
| Density | 1.14 g/cm³ | CAS Common Chemistry |
| 1.142 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dimethylurea | CAS Common Chemistry |
| Boiling Point | 268-270 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(NC)NC | CAS Common Chemistry |
| InChI | InChI=1S/C3H8N2O/c1-4-3(6)5-2/h1-2H3,(H2,4,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=MGJKQDOBUOMPEZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 108 °C | CAS Common Chemistry |
| Name | N,N′-Dimethylurea | CAS Common Chemistry |
| Dimethylurea | CAS Common Chemistry | |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 44.620000000000005 Ų | RDKit |
| LogP | -0.25039999999999996 | RDKit |
| Molar Refractivity | 25.047499999999992 | RDKit |
