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Molecule
1-Bromo-5-Fluoro-2-Methyl-3-Nitrobenzene
CAS: 502496-33-5 · C7H5BrFNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 502496-33-5
- Molecular Formula
- C7H5BrFNO2
- Molecular Mass
- 234.02 g/mol
Identifiers
CAS Registry Number
502496-33-5
SMILES
Cc1c(Br)cc(F)cc1[N+](=O)[O-]
InChI Key
ZVDFTBJXUXQPAU-UHFFFAOYSA-N
InChI
InChI=1S/C7H5BrFNO2/c1-4-6(8)2-5(9)3-7(4)10(11)12/h2-3H,1H3
Names and Synonyms
- 1-Bromo-5-Fluoro-2-Methyl-3-Nitrobenzene Synonym
- Benzene, 1-bromo-5-fluoro-2-methyl-3-nitro- Synonym
- 1-Bromo-5-fluoro-2-methyl-3-nitrobenzene Synonym
- 2-Bromo-4-fluoro-6-nitrotoluene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 234.02 g/mol | CAS Common Chemistry |
| 234.024 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 |
| 2.8048 | RDKit | |
| Molar Refractivity | 45.491400000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 232.94876872 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 234.02 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5BrFNO2.
