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Methoxyacetonitrile
CAS: 1738-36-9 | C3H5NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1738-36-9
Molecular Formula:
C3H5NO
Molecular Weight:
71.07900000000001 g/mol
Names and Synonyms:
Methoxyacetonitrile
Synonym
Acetonitrile, 2-methoxy-
Synonym
Acetonitrile, methoxy-
Synonym
2-Methoxyacetonitrile
Synonym
Methoxyacetonitrile
Synonym
Formaldehyde cyanohydrin methyl ether
Synonym
Methoxymethyl cyanide
Synonym
Cyanomethyl methyl ether
Synonym
Methoxyethanenitrile
Synonym
NSC 26905
Synonym
Identifiers:
SMILES:
COCC#N
InChI:
InChI=1S/C3H5NO/c1-5-3-2-4/h3H2,1H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| cas-melting-point | 97 °C None | Legacy Database |
| LogP | 0.15638000000000002 | RDKit |
| molecular_mass | 71.08 g/mol | Legacy Database |
| density | 0.94 g/cm³ | Legacy Database |
| cas-boiling-point | 119 °C None | Legacy Database |
| cas-canonical-smile | N#CCOC None | Legacy Database |
| cas-density | 0.9373 g/cm3 @ Temp: 28 °C None | Legacy Database |
| cas-inchi | InChI=1S/C3H5NO/c1-5-3-2-4/h3H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=QKPVEISEHYYHRH-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Methoxyacetonitrile None | Legacy Database |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 71.07900000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 71.03711378 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 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 | 33.019999999999996 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 17.488999999999997 | RDKit |