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Molecule
Tetrafluorohydroquinone
CAS: 771-63-1 · C6H2F4O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 771-63-1
- Molecular Formula
- C6H2F4O2
- Molecular Mass
- 182.07 g/mol
Identifiers
CAS Registry Number
771-63-1
SMILES
Oc1c(F)c(F)c(O)c(F)c1F
InChI Key
ZSDAMBJDFDRLSS-UHFFFAOYSA-N
InChI
InChI=1S/C6H2F4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11/h11-12H
Names and Synonyms
- Tetrafluorohydroquinone Synonym
- 1,4-Benzenediol, 2,3,5,6-tetrafluoro- Synonym
- Hydroquinone, tetrafluoro- Synonym
- 2,3,5,6-Tetrafluoro-1,4-benzenediol Synonym
- Tetrafluoro-1,4-hydroquinone Synonym
- Tetrafluorohydroquinone Synonym
- Tetrafluoro-1,4-dihydroquinone Synonym
- 2,3,5,6-Tetrafluorohydroquinone Synonym
- 2,3,5,6-Tetrafluorobenzene-1,4-diol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 182.07 g/mol | CAS Common Chemistry |
| 182.07199999999997 g/mol | RDKit | |
| 182.072 g/mol | RDKit | |
| Canonical SMILES | FC=1C(F)=C(O)C(F)=C(F)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C6H2F4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11/h11-12H | CAS Common Chemistry |
| InChI Key | InChIKey=ZSDAMBJDFDRLSS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 166-167 °C | CAS Common Chemistry |
| Name | Tetrafluorohydroquinone | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 1.6542 | RDKit |
| Molar Refractivity | 29.603600000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 181.999092184 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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 |
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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 = 182.07 g/mol. Edit any field — others recompute live.
