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1-Bromo-4-Methyl-2-Nitrobenzene
CAS: 5326-34-1 | C7H6BrNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5326-34-1
Molecular Formula:
C7H6BrNO2
Molecular Mass:
216.03 g/mol
Names and Synonyms:
1-Bromo-4-Methyl-2-Nitrobenzene
Benzene, 1-bromo-4-methyl-2-nitro-
Toluene, 4-bromo-3-nitro-
1-Bromo-4-methyl-2-nitrobenzene
2-Bromo-5-methylnitrobenzene
4-Bromo-3-nitrotoluene
NSC 289
Identifiers:
SMILES:
Cc1ccc(Br)c([N+](=O)[O-])c1
InChI:
InChI=1S/C7H6BrNO2/c1-5-2-3-6(8)7(4-5)9(10)11/h2-4H,1H3
Key Properties
Boiling Point
147-148 °C @ Press: 13 Torr
CAS Common Chemistry
Melting Point
30.2-31.2 °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 | 147-148 °C @ Press: 13 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 45.533400000000015 | RDKit |
