Molecule
Nitroethane
CAS: 79-24-3 · C2H5NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 79-24-3
- Molecular Formula
- C2H5NO2
- Molecular Mass
- 75.07 g/mol
Identifiers
CAS Registry Number
79-24-3
SMILES
CC[N+](=O)[O-]
InChI Key
MCSAJNNLRCFZED-UHFFFAOYSA-N
InChI
InChI=1S/C2H5NO2/c1-2-3(4)5/h2H2,1H3
Names and Synonyms
- Nitroethane Common Name
- Ethane, nitro- Synonym
- Nitroethane Synonym
- NSC 8800 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 75.07 g/mol | CAS Common Chemistry |
| 75.067 g/mol | RDKit | |
| Density | 1.04 g/cm³ | CAS Common Chemistry |
| 1.0448 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Nitroethane | CAS Common Chemistry |
| Boiling Point | 114-115 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)CC | CAS Common Chemistry |
| InChI | InChI=1S/C2H5NO2/c1-2-3(4)5/h2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MCSAJNNLRCFZED-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -89.5 °C | CAS Common Chemistry |
| Name | Nitroethane | 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 | 43.14 Ų | RDKit |
| LogP | 0.2829999999999999 | RDKit |
| 0.283 | RDKit | |
| Molar Refractivity | 17.5354 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 75.0320284 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
| 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
Convert
Quick conversion
MW = 75.07 g/mol; density = 1.040 g/mL. Edit any field — others recompute live.
Synthesis
Reactions involving this molecule
Curated and imported reactions where this compound appears as a reactant, catalyst, solvent, or product. Calc-ready entries open the Reaction Scale Calculator pre-anchored on this molecule at 10 mmol; the rest go to the procedure overview.
Related
Related molecules
Other compounds with formula C2H5NO2.
