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Molecule
1-Bromo-2,3,4,5-Tetrafluoro-6-Nitrobenzene
CAS: 5580-83-6 · C6BrF4NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5580-83-6
- Molecular Formula
- C6BrF4NO2
- Molecular Mass
- 273.97 g/mol
Identifiers
CAS Registry Number
5580-83-6
SMILES
O=[N+]([O-])c1c(F)c(F)c(F)c(F)c1Br
InChI Key
DPFGSQSFQOMGPT-UHFFFAOYSA-N
InChI
InChI=1S/C6BrF4NO2/c7-1-2(8)3(9)4(10)5(11)6(1)12(13)14
Names and Synonyms
- 1-Bromo-2,3,4,5-Tetrafluoro-6-Nitrobenzene Synonym
- Benzene, 1-bromo-2,3,4,5-tetrafluoro-6-nitro- Synonym
- 1-Bromo-2,3,4,5-tetrafluoro-6-nitrobenzene Synonym
- Bromo-2,3,4,5-tetrafluoronitrobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 273.97 g/mol | CAS Common Chemistry |
| 273.967 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=1C(F)=C(F)C(F)=C(F)C1Br | CAS Common Chemistry |
| InChI | InChI=1S/C6BrF4NO2/c7-1-2(8)3(9)4(10)5(11)6(1)12(13)14 | CAS Common Chemistry |
| InChI Key | InChIKey=DPFGSQSFQOMGPT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Bromo-2,3,4,5-tetrafluoro-6-nitrobenzene | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 2.9137 | RDKit |
| Molar Refractivity | 40.628400000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 272.90485322 g/mol | RDKit |
| Boiling Point | 94 °C @ 20 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 273.97 g/mol. Edit any field — others recompute live.
