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Molecule
Fluoranil
CAS: 527-21-9 · C6F4O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 527-21-9
- Molecular Formula
- C6F4O2
- Molecular Mass
- 180.06 g/mol
Identifiers
CAS Registry Number
527-21-9
SMILES
O=C1C(F)=C(F)C(=O)C(F)=C1F
InChI Key
JKLYZOGJWVAIQS-UHFFFAOYSA-N
InChI
InChI=1S/C6F4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11
Names and Synonyms
- Fluoranil Synonym
- 2,5-Cyclohexadiene-1,4-dione, 2,3,5,6-tetrafluoro- Synonym
- p-Benzoquinone, 2,3,5,6-tetrafluoro- Synonym
- p-Benzoquinone, tetrafluoro- Synonym
- 2,3,5,6-Tetrafluoro-2,5-cyclohexadiene-1,4-dione Synonym
- Fluoranil Synonym
- Tetrafluoro-p-benzoquinone Synonym
- Fluoroanil Synonym
- p-Fluoranil Synonym
- 2,3,5,6-Tetrafluoro-p-benzoquinone Synonym
- Tetrafluoro-1,4-benzoquinone Synonym
- Perfluoro-p-benzoquinone Synonym
- 2,3,5,6-Tetrafluoro-1,4-benzoquinone Synonym
- Tetrafluorobenzoquinone Synonym
- NSC 264881 Synonym
- Tetrafluoro-p-quinone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.06 g/mol | CAS Common Chemistry |
| 180.05599999999998 g/mol | RDKit | |
| 180.056 g/mol | RDKit | |
| Canonical SMILES | O=C1C(F)=C(F)C(=O)C(F)=C1F | CAS Common Chemistry |
| InChI | InChI=1S/C6F4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11 | CAS Common Chemistry |
| InChI Key | InChIKey=JKLYZOGJWVAIQS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 184 °C | CAS Common Chemistry |
| Name | Fluoranil | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 1.4394 | RDKit |
| Molar Refractivity | 28.498 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 179.98344212 g/mol | RDKit |
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 = 180.06 g/mol. Edit any field — others recompute live.
