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Methyl Nitrite
CAS: 624-91-9 | CH3NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
624-91-9
Molecular Formula:
CH3NO2
Molecular Weight:
61.04 g/mol
Names and Synonyms:
Methyl Nitrite
Synonym
Nitrous acid, methyl ester
Synonym
Methyl nitrite
Synonym
Identifiers:
SMILES:
CON=O
InChI:
InChI=1S/CH3NO2/c1-4-2-3/h1H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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60
40
20
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.
All Properties
Comprehensive physical and chemical properties
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 38.66 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.31420000000000003 | RDKit |
| molecular_mass | 61.04 g/mol | Legacy Database |
| density | 0.99 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Methyl_nitrite None | Legacy Database |
| cas-boiling-point | -12 °C None | Legacy Database |
| cas-canonical-smile | O=NOC None | Legacy Database |
| cas-density | 0.991 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/CH3NO2/c1-4-2-3/h1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=BLLFVUPNHCTMSV-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -16 °C None | Legacy Database |
| cas-name | Methyl nitrite None | Legacy Database |
| wikipedia-name | Methyl nitrite None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 12.804 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 61.04 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 61.016378336 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 4 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 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 |