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Molecule
1-Bromo-4-Methyl-2-Nitrobenzene
CAS: 5326-34-1 · C7H6BrNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5326-34-1
- Molecular Formula
- C7H6BrNO2
- Molecular Mass
- 216.03 g/mol
Identifiers
CAS Registry Number
5326-34-1
SMILES
Cc1ccc(Br)c([N+](=O)[O-])c1
InChI Key
UPBUTKQMDPHQAQ-UHFFFAOYSA-N
InChI
InChI=1S/C7H6BrNO2/c1-5-2-3-6(8)7(4-5)9(10)11/h2-4H,1H3
Names and Synonyms
- 1-Bromo-4-Methyl-2-Nitrobenzene Synonym
- Benzene, 1-bromo-4-methyl-2-nitro- Synonym
- Toluene, 4-bromo-3-nitro- Synonym
- 1-Bromo-4-methyl-2-nitrobenzene Synonym
- 2-Bromo-5-methylnitrobenzene Synonym
- 4-Bromo-3-nitrotoluene Synonym
- NSC 289 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 216.03 g/mol | CAS Common Chemistry |
| 216.03400000000002 g/mol | RDKit | |
| 216.034 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC(=CC=C1Br)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H6BrNO2/c1-5-2-3-6(8)7(4-5)9(10)11/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UPBUTKQMDPHQAQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 30.2-31.2 °C | CAS Common Chemistry |
| Name | 1-Bromo-4-methyl-2-nitrobenzene | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.14 Ų | RDKit |
| LogP | 2.665720000000001 | RDKit |
| 2.6657 | RDKit | |
| Molar Refractivity | 45.533400000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 214.958190532 g/mol | RDKit |
| Boiling Point | 147-148 °C @ 13 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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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 = 216.03 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6BrNO2.
