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Molecule
Methoxyacetonitrile
CAS: 1738-36-9 · C3H5NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1738-36-9
- Molecular Formula
- C3H5NO
- Molecular Mass
- 71.08 g/mol
Identifiers
CAS Registry Number
1738-36-9
SMILES
COCC#N
InChI Key
QKPVEISEHYYHRH-UHFFFAOYSA-N
InChI
InChI=1S/C3H5NO/c1-5-3-2-4/h3H2,1H3
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
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 71.08 g/mol | CAS Common Chemistry |
| 71.07900000000001 g/mol | RDKit | |
| 71.079 g/mol | RDKit | |
| Density | 0.94 g/cm³ | CAS Common Chemistry |
| 0.9373 g/cm3 @ 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 |
| 33.02 Ų | RDKit | |
| LogP | 0.15638000000000002 | RDKit |
| 0.1564 | RDKit | |
| Molar Refractivity | 17.488999999999997 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 71.03711378 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 71.08 g/mol; density = 0.940 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H5NO.
