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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 Mass:
61.04 g/mol
Names and Synonyms:
Methyl Nitrite
Nitrous acid, methyl ester
Methyl nitrite
Identifiers:
SMILES:
CON=O
InChI:
InChI=1S/CH3NO2/c1-4-2-3/h1H3
Key Properties
Boiling Point
-12 °C
CAS Common Chemistry
Melting Point
-16 °C
CAS Common Chemistry
Density
0.99 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 | 61.04 g/mol | CAS Common Chemistry |
| 61.016378336 g/mol | RDKit | |
| Density | 0.99 g/cm³ | CAS Common Chemistry |
| 0.991 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Methyl_nitrite | CAS Common Chemistry |
| Boiling Point | -12 °C | CAS Common Chemistry |
| Canonical SMILES | O=NOC | CAS Common Chemistry |
| InChI | InChI=1S/CH3NO2/c1-4-2-3/h1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BLLFVUPNHCTMSV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -16 °C | CAS Common Chemistry |
| Name | Methyl nitrite | CAS Common Chemistry |
| Heavy Atom Count | 4 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 38.66 Ų | RDKit |
| LogP | 0.31420000000000003 | RDKit |
| Molar Refractivity | 12.804 | RDKit |
