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2-Chloro-2-Nitropropane
CAS: 594-71-8 | C3H6ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
594-71-8
Molecular Formula:
C3H6ClNO2
Molecular Weight:
123.539 g/mol
Names and Synonyms:
2-Chloro-2-Nitropropane
Propane, 2-chloro-2-nitro-
2-Chloro-2-nitropropane
NSC 3642
Identifiers:
SMILES:
CC(C)(Cl)[N+](=O)[O-]
InChI:
InChI=1S/C3H6ClNO2/c1-3(2,4)5(6)7/h1-2H3
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 |
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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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 123.539 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 123.008706112 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.2379999999999998 | RDKit |
| molecular_mass | 123.54 g/mol | Legacy Database |
| density | 1.23 g/cm³ | Legacy Database |
| cas-boiling-point | 132 °C None | Legacy Database |
| cas-canonical-smile | O=N(=O)C(Cl)(C)C None | Legacy Database |
| cas-density | 1.230 g/cm3 @ Temp: 19 °C None | Legacy Database |
| cas-inchi | InChI=1S/C3H6ClNO2/c1-3(2,4)5(6)7/h1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=JQYFSFNSNVRUPY-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2-Chloro-2-nitropropane None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 26.926399999999994 | RDKit |
