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Molecule
1,1-Dichloro-1-Nitroethane
CAS: 594-72-9 · C2H3Cl2NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 594-72-9
- Molecular Formula
- C2H3Cl2NO2
- Molecular Mass
- 143.96 g/mol
Identifiers
CAS Registry Number
594-72-9
SMILES
CC(Cl)(Cl)[N+](=O)[O-]
InChI Key
OQOGEOLRYAOSKO-UHFFFAOYSA-N
InChI
InChI=1S/C2H3Cl2NO2/c1-2(3,4)5(6)7/h1H3
Names and Synonyms
- 1,1-Dichloro-1-Nitroethane Synonym
- Ethane, 1,1-dichloro-1-nitro- Synonym
- 1,1-Dichloro-1-nitroethane Synonym
- Ethide Synonym
- 1-Nitro-1,1-dichloroethane Synonym
- NSC 6283 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 143.96 g/mol | CAS Common Chemistry |
| 143.957 g/mol | RDKit | |
| 143.951 g/mol | chempirical lib | |
| Density | 1.43 g/cm³ | CAS Common Chemistry |
| 1.4271 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 124 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C(Cl)(Cl)C | CAS Common Chemistry |
| InChI | InChI=1S/C2H3Cl2NO2/c1-2(3,4)5(6)7/h1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OQOGEOLRYAOSKO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1-Dichloro-1-nitroethane | CAS Common Chemistry |
| Heavy Atom Count | 7 | 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 | 1.4144 | RDKit |
| Molar Refractivity | 27.105399999999996 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 142.954083696 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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120
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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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MW = 143.96 g/mol; density = 1.430 g/mL. Edit any field — others recompute live.
