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Bis(Hydroxymethyl)Urea
CAS: 140-95-4 | C3H8N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
140-95-4
Molecular Formula:
C3H8N2O3
Molecular Weight:
120.10799999999998 g/mol
Names and Synonyms:
Bis(Hydroxymethyl)Urea
Texapret R-S
NSC 41819
Papirol J 001
Knittex ASL
DMU
Metural
Permafresh 477
Finish EN
Ureol P
CSI Paste
Oxymethurea
1,3-Bis(hydroxymethyl)urea
Protesine DMU
N,N′-Dimethylolurea
Dimethanol urea
1,3-Dimethylolurea
Dimethylolurea
Methural
N,N′-(Dihydroxymethyl)urea
N,N′-Bis(hydroxymethyl)urea
Urea, 1,3-bis(hydroxymethyl)-
Urea, N,N′-bis(hydroxymethyl)-
Identifiers:
SMILES:
OCN=C(O)NCO
InChI:
InChI=1S/C3H8N2O3/c6-1-4-3(8)5-2-7/h6-7H,1-2H2,(H2,4,5,8)
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 | 120.10799999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 120.053492116 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 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 | 85.08000000000001 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -1.6104000000000003 | RDKit |
| molecular_mass | 120.11 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Bis(hydroxymethyl)urea None | Legacy Database |
| cas-canonical-smile | O=C(NCO)NCO None | Legacy Database |
| cas-inchi | InChI=1S/C3H8N2O3/c6-1-4-3(8)5-2-7/h6-7H,1-2H2,(H2,4,5,8) None | Legacy Database |
| cas-inchi-key | InChIKey=QUBQYFYWUJJAAK-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 126 °C None | Legacy Database |
| cas-name | Dimethylolurea None | Legacy Database |
| wikipedia-name | Bis(hydroxymethyl)urea None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 27.371099999999995 | RDKit |
