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Molecule
1,2,3,4-Tetrafluoro-5-Nitrobenzene
CAS: 5580-79-0 · C6HF4NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5580-79-0
- Molecular Formula
- C6HF4NO2
- Molecular Mass
- 195.07 g/mol
Identifiers
CAS Registry Number
5580-79-0
SMILES
O=[N+]([O-])c1cc(F)c(F)c(F)c1F
InChI Key
MKMDVNZEIQDZEP-UHFFFAOYSA-N
InChI
InChI=1S/C6HF4NO2/c7-2-1-3(11(12)13)5(9)6(10)4(2)8/h1H
Names and Synonyms
- 1,2,3,4-Tetrafluoro-5-Nitrobenzene Synonym
- Benzene, 1,2,3,4-tetrafluoro-5-nitro- Synonym
- 1,2,3,4-Tetrafluoro-5-nitrobenzene Synonym
- 2,3,4,5-Tetrafluoronitrobenzene Synonym
- 2,3,4,5-Tetrafluoro-1-nitrobenzene Synonym
- 5-Nitro-1,2,3,4-tetrafluorobenzene Synonym
- NSC 96618 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 195.07 g/mol | CAS Common Chemistry |
| 195.07099999999997 g/mol | RDKit | |
| 195.071 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC(F)=C(F)C(F)=C1F | CAS Common Chemistry |
| InChI | InChI=1S/C6HF4NO2/c7-2-1-3(11(12)13)5(9)6(10)4(2)8/h1H | CAS Common Chemistry |
| InChI Key | InChIKey=MKMDVNZEIQDZEP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,2,3,4-Tetrafluoro-5-nitrobenzene | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 2.1512000000000002 | RDKit |
| 2.1512 | RDKit | |
| Molar Refractivity | 32.92840000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 194.994341152 g/mol | RDKit |
| Boiling Point | 74 °C @ 19 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 195.07 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6HF4NO2.
