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1-Chloro-1-Nitroethane
CAS: 598-92-5 | C2H4ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
598-92-5
Molecular Formula:
C2H4ClNO2
Molecular Mass:
109.51 g/mol
Names and Synonyms:
1-Chloro-1-Nitroethane
Ethane, 1-chloro-1-nitro-
1-Chloro-1-nitroethane
1-Chloronitroethane
NSC 6154
Identifiers:
SMILES:
CC(Cl)[N+](=O)[O-]
InChI:
InChI=1S/C2H4ClNO2/c1-2(3)4(5)6/h2H,1H3
Key Properties
Boiling Point
124.5 °C
CAS Common Chemistry
Density
1.27 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 | 109.51 g/mol | CAS Common Chemistry |
| 109.512 g/mol | RDKit | |
| 108.993056048 g/mol | RDKit | |
| Density | 1.27 g/cm³ | CAS Common Chemistry |
| 1.2722 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 124.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C(Cl)C | CAS Common Chemistry |
| InChI | InChI=1S/C2H4ClNO2/c1-2(3)4(5)6/h2H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LPIWIOBGUAPNQW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Chloro-1-nitroethane | CAS Common Chemistry |
| Heavy Atom Count | 6 | 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 | 0.8479 | RDKit |
| Molar Refractivity | 22.309399999999997 | RDKit |
