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2-Bromo-1-Methyl-4-Nitrobenzene
CAS: 7745-93-9 | C7H6BrNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7745-93-9
Molecular Formula:
C7H6BrNO2
Molecular Mass:
216.03 g/mol
Names and Synonyms:
2-Bromo-1-Methyl-4-Nitrobenzene
Benzene, 2-bromo-1-methyl-4-nitro-
Toluene, 2-bromo-4-nitro-
2-Bromo-1-methyl-4-nitrobenzene
2-Bromo-4-nitrotoluene
1-Bromo-2-methyl-5-nitrobenzene
4-Nitro-2-bromotoluene
NSC 402166
3-Bromo-4-methylnitrobenzene
3-Bromo-4-methyl-1-nitrobenzene
o-Bromo-p-nitrotoluene
Identifiers:
SMILES:
Cc1ccc([N+](=O)[O-])cc1Br
InChI:
InChI=1S/C7H6BrNO2/c1-5-2-3-6(9(10)11)4-7(5)8/h2-4H,1H3
Key Properties
Boiling Point
175 °C @ Press: 38 Torr
CAS Common Chemistry
Melting Point
78 °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 |
| 216.034 g/mol | RDKit | |
| 214.958190532 g/mol | RDKit | |
| Boiling Point | 175 °C @ Press: 38 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 45.533400000000015 | RDKit |
