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4-Bromo-1-Methyl-2-Nitrobenzene
CAS: 60956-26-5 | C7H6BrNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
60956-26-5
Molecular Formula:
C7H6BrNO2
Molecular Mass:
216.03 g/mol
Names and Synonyms:
4-Bromo-1-Methyl-2-Nitrobenzene
Benzene, 4-bromo-1-methyl-2-nitro-
Toluene, 4-bromo-2-nitro-
4-Bromo-1-methyl-2-nitrobenzene
4-Bromo-2-nitrotoluene
1-Bromo-4-methyl-3-nitrobenzene
2-Nitro-4-bromotoluene
1-Methyl-2-nitro-4-bromobenzene
Identifiers:
SMILES:
Cc1ccc(Br)cc1[N+](=O)[O-]
InChI:
InChI=1S/C7H6BrNO2/c1-5-2-3-6(8)4-7(5)9(10)11/h2-4H,1H3
Key Properties
Boiling Point
256 °C
CAS Common Chemistry
Melting Point
46-47 °C
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 | 216.03 g/mol | CAS Common Chemistry |
| 216.03400000000002 g/mol | RDKit | |
| 214.958190532 g/mol | RDKit | |
| Boiling Point | 256 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CC(Br)=CC=C1C | CAS Common Chemistry |
| InChI | InChI=1S/C7H6BrNO2/c1-5-2-3-6(8)4-7(5)9(10)11/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KZNXALJXBRSMFL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 46-47 °C | CAS Common Chemistry |
| Name | 4-Bromo-1-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 |
| Molar Refractivity | 45.53340000000001 | RDKit |
