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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 Mass:
123.54 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
Key Properties
Boiling Point
132 °C
CAS Common Chemistry
Density
1.23 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 | 123.54 g/mol | CAS Common Chemistry |
| 123.539 g/mol | RDKit | |
| 123.008706112 g/mol | RDKit | |
| Density | 1.23 g/cm³ | CAS Common Chemistry |
| 1.230 g/cm3 @ Temp: 19 °C | CAS Common Chemistry | |
| Boiling Point | 132 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C(Cl)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C3H6ClNO2/c1-3(2,4)5(6)7/h1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JQYFSFNSNVRUPY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Chloro-2-nitropropane | 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 | 1.2379999999999998 | RDKit |
| Molar Refractivity | 26.926399999999994 | RDKit |
