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Molecule
2-Bromo-2-Nitropropane
CAS: 5447-97-2 · C3H6BrNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5447-97-2
- Molecular Formula
- C3H6BrNO2
- Molecular Mass
- 167.99 g/mol
Identifiers
CAS Registry Number
5447-97-2
SMILES
CC(C)(Br)[N+](=O)[O-]
InChI Key
OADSZWXMXIWZSQ-UHFFFAOYSA-N
InChI
InChI=1S/C3H6BrNO2/c1-3(2,4)5(6)7/h1-2H3
Names and Synonyms
- 2-Bromo-2-Nitropropane Systematic Name
- Propane, 2-bromo-2-nitro- Synonym
- 2-Bromo-2-nitropropane Synonym
- NSC 17672 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 167.99 g/mol | CAS Common Chemistry |
| 167.98999999999998 g/mol | RDKit | |
| Boiling Point | 153 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C(Br)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C3H6BrNO2/c1-3(2,4)5(6)7/h1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OADSZWXMXIWZSQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 33-35 °C | CAS Common Chemistry |
| Name | 2-Bromo-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 | 1.3941000000000001 | RDKit |
| 1.3941 | RDKit | |
| Molar Refractivity | 30.000399999999996 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 166.958190532 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| 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.
External Resources
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MW = 167.99 g/mol. Edit any field — others recompute live.
