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Molecule
2-Chloro-2-Nitropropane
CAS: 594-71-8 · C3H6ClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 594-71-8
- Molecular Formula
- C3H6ClNO2
- Molecular Mass
- 123.54 g/mol
Identifiers
CAS Registry Number
594-71-8
SMILES
CC(C)(Cl)[N+](=O)[O-]
InChI Key
JQYFSFNSNVRUPY-UHFFFAOYSA-N
InChI
InChI=1S/C3H6ClNO2/c1-3(2,4)5(6)7/h1-2H3
Names and Synonyms
- 2-Chloro-2-Nitropropane Synonym
- Propane, 2-chloro-2-nitro- Synonym
- 2-Chloro-2-nitropropane Synonym
- NSC 3642 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 123.54 g/mol | CAS Common Chemistry |
| 123.539 g/mol | RDKit | |
| 123.536 g/mol | chempirical lib | |
| Density | 1.23 g/cm³ | CAS Common Chemistry |
| 1.230 g/cm3 @ 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 |
| 1.238 | RDKit | |
| Molar Refractivity | 26.926399999999994 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 123.008706112 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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.
External Resources
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MW = 123.54 g/mol; density = 1.230 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H6ClNO2.
