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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 Mass:
71.08 g/mol
Names and Synonyms:
Methoxyacetonitrile
Acetonitrile, 2-methoxy-
Acetonitrile, methoxy-
2-Methoxyacetonitrile
Methoxyacetonitrile
Formaldehyde cyanohydrin methyl ether
Methoxymethyl cyanide
Cyanomethyl methyl ether
Methoxyethanenitrile
NSC 26905
Identifiers:
SMILES:
COCC#N
InChI:
InChI=1S/C3H5NO/c1-5-3-2-4/h3H2,1H3
Key Properties
Boiling Point
119 °C
CAS Common Chemistry
Melting Point
97 °C
CAS Common Chemistry
Density
0.94 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 | 71.08 g/mol | CAS Common Chemistry |
| 71.07900000000001 g/mol | RDKit | |
| 71.03711378 g/mol | RDKit | |
| Density | 0.94 g/cm³ | CAS Common Chemistry |
| 0.9373 g/cm3 @ Temp: 28 °C | CAS Common Chemistry | |
| Boiling Point | 119 °C | CAS Common Chemistry |
| Canonical SMILES | N#CCOC | CAS Common Chemistry |
| InChI | InChI=1S/C3H5NO/c1-5-3-2-4/h3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QKPVEISEHYYHRH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 97 °C | CAS Common Chemistry |
| Name | Methoxyacetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 33.019999999999996 Ų | RDKit |
| LogP | 0.15638000000000002 | RDKit |
| Molar Refractivity | 17.488999999999997 | RDKit |
