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Molecule
2-Bromo-1-Methyl-4-Nitrobenzene
CAS: 7745-93-9 · C7H6BrNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7745-93-9
- Molecular Formula
- C7H6BrNO2
- Molecular Mass
- 216.03 g/mol
Identifiers
CAS Registry Number
7745-93-9
SMILES
Cc1ccc([N+](=O)[O-])cc1Br
InChI Key
XFZFJQHXWJIBQV-UHFFFAOYSA-N
InChI
InChI=1S/C7H6BrNO2/c1-5-2-3-6(9(10)11)4-7(5)8/h2-4H,1H3
Names and Synonyms
- 2-Bromo-1-Methyl-4-Nitrobenzene Synonym
- Benzene, 2-bromo-1-methyl-4-nitro- Synonym
- Toluene, 2-bromo-4-nitro- Synonym
- 2-Bromo-1-methyl-4-nitrobenzene Synonym
- 2-Bromo-4-nitrotoluene Synonym
- 1-Bromo-2-methyl-5-nitrobenzene Synonym
- 4-Nitro-2-bromotoluene Synonym
- NSC 402166 Synonym
- 3-Bromo-4-methylnitrobenzene Synonym
- 3-Bromo-4-methyl-1-nitrobenzene Synonym
- o-Bromo-p-nitrotoluene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 216.03 g/mol | CAS Common Chemistry |
| 216.034 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(C(Br)=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H6BrNO2/c1-5-2-3-6(9(10)11)4-7(5)8/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XFZFJQHXWJIBQV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 78 °C | CAS Common Chemistry |
| Name | 2-Bromo-1-methyl-4-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 | 175 °C @ 38 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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.
