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Molecule
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
Identifiers
CAS Registry Number
624-91-9
SMILES
CON=O
InChI Key
BLLFVUPNHCTMSV-UHFFFAOYSA-N
InChI
InChI=1S/CH3NO2/c1-4-2-3/h1H3
Names and Synonyms
- Methyl Nitrite Synonym
- Nitrous acid, methyl ester Synonym
- Methyl nitrite Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 61.04 g/mol | CAS Common Chemistry |
| 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 |
| 0.3142 | RDKit | |
| Molar Refractivity | 12.804 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 61.016378336 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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Quick conversion
MW = 61.04 g/mol; density = 0.990 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula CH3NO2.
