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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 Weight:
109.512 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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
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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 |
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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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 109.51 g/mol | Legacy Database |
| LogP | 0.8479 | RDKit |
| density | 1.27 g/cm³ | Legacy Database |
| cas-boiling-point | 124.5 °C None | Legacy Database |
| cas-canonical-smile | O=N(=O)C(Cl)C None | Legacy Database |
| cas-density | 1.2722 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C2H4ClNO2/c1-2(3)4(5)6/h2H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=LPIWIOBGUAPNQW-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 1-Chloro-1-nitroethane None | Legacy Database |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 109.512 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 108.993056048 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 43.14 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 22.309399999999997 | RDKit |
