Back to Search
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
Names and Synonyms:
1,1-Dichloro-1-Nitroethane
Ethane, 1,1-dichloro-1-nitro-
1,1-Dichloro-1-nitroethane
Ethide
1-Nitro-1,1-dichloroethane
NSC 6283
Identifiers:
SMILES:
CC(Cl)(Cl)[N+](=O)[O-]
InChI:
InChI=1S/C2H3Cl2NO2/c1-2(3,4)5(6)7/h1H3
Key Properties
Boiling Point
124 °C
CAS Common Chemistry
Density
1.43 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 | 143.96 g/mol | CAS Common Chemistry |
| 143.957 g/mol | RDKit | |
| 142.954083696 g/mol | RDKit | |
| Density | 1.43 g/cm³ | CAS Common Chemistry |
| 1.4271 g/cm3 @ Temp: 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 | RDKit |
