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1-Bromo-5-Fluoro-2-Methyl-3-Nitrobenzene
CAS: 502496-33-5 | C7H5BrFNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
502496-33-5
Molecular Formula:
C7H5BrFNO2
Molecular Mass:
234.02 g/mol
Names and Synonyms:
1-Bromo-5-Fluoro-2-Methyl-3-Nitrobenzene
Benzene, 1-bromo-5-fluoro-2-methyl-3-nitro-
1-Bromo-5-fluoro-2-methyl-3-nitrobenzene
2-Bromo-4-fluoro-6-nitrotoluene
Identifiers:
SMILES:
Cc1c(Br)cc(F)cc1[N+](=O)[O-]
InChI:
InChI=1S/C7H5BrFNO2/c1-4-6(8)2-5(9)3-7(4)10(11)12/h2-3H,1H3
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 | 234.02 g/mol | CAS Common Chemistry |
| 234.024 g/mol | RDKit | |
| 232.94876872 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=1C=C(F)C=C(Br)C1C | CAS Common Chemistry |
| InChI | InChI=1S/C7H5BrFNO2/c1-4-6(8)2-5(9)3-7(4)10(11)12/h2-3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZVDFTBJXUXQPAU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Bromo-5-fluoro-2-methyl-3-nitrobenzene | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 2.804820000000001 | RDKit |
| Molar Refractivity | 45.491400000000006 | RDKit |
