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N-(Hydroxymethyl)Acetamide
CAS: 625-51-4 | C3H7NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
625-51-4
Molecular Formula:
C3H7NO2
Molecular Weight:
89.094 g/mol
Names and Synonyms:
N-(Hydroxymethyl)Acetamide
Synonym
Acetamide, N-(hydroxymethyl)-
Synonym
N-(Hydroxymethyl)acetamide
Synonym
Formicin
Synonym
N-Methylolacetamide
Synonym
Acetamidomethanol
Synonym
N-Monomethylolacetamide
Synonym
Monomethylolacetamide
Synonym
Identifiers:
SMILES:
CC(O)=NCO
InChI:
InChI=1S/C3H7NO2/c1-3(6)4-2-5/h5H,2H2,1H3,(H,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 | 89.094 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 89.047678464 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 89.09 g/mol | Legacy Database |
| density | 1.02 g/cm³ | Legacy Database |
| cas-canonical-smile | O=C(NCO)C None | Legacy Database |
| cas-density | 1.024 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C3H7NO2/c1-3(6)4-2-5/h5H,2H2,1H3,(H,4,6) None | Legacy Database |
| cas-inchi-key | InChIKey=HWJHZLJIIWOTGZ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 56-57 °C @ Solvent: 1,4-Dioxane None | Legacy Database |
| cas-name | N-(Hydroxymethyl)acetamide None | Legacy Database |
| LogP | -0.08739999999999992 | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 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 | 52.82000000000001 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 22.823599999999995 | RDKit |