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Molecule
Nitromethane
CAS: 75-52-5 · CH3NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 75-52-5
- Molecular Formula
- CH3NO2
- Molecular Mass
- 61.04 g/mol
Identifiers
CAS Registry Number
75-52-5
SMILES
C[N+](=O)[O-]
InChI Key
LYGJENNIWJXYER-UHFFFAOYSA-N
InChI
InChI=1S/CH3NO2/c1-2(3)4/h1H3
Names and Synonyms
- Nitromethane Common Name
- Methane, nitro- Synonym
- Nitromethane Synonym
- Nitrocarbol Synonym
- NSC 428 Synonym
- NM Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 61.04 g/mol | CAS Common Chemistry |
| 61.040000000000006 g/mol | RDKit | |
| Density | 1.13 g/cm³ | CAS Common Chemistry |
| 1.1322 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Nitromethane | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/CH3NO2/c1-2(3)4/h1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LYGJENNIWJXYER-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -29 °C | CAS Common Chemistry |
| Name | Nitromethane | CAS Common Chemistry |
| Heavy Atom Count | 4 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.14 Ų | RDKit |
| LogP | -0.10710000000000008 | RDKit |
| -0.1071 | RDKit | |
| Molar Refractivity | 12.9184 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 61.016378336 g/mol | RDKit |
| Boiling Point | 101.2 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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Quick conversion
MW = 61.04 g/mol; density = 1.130 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula CH3NO2.
