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Molecule
Pentafluorophenol
CAS: 771-61-9 · C6HF5O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 771-61-9
- Molecular Formula
- C6HF5O
- Molecular Mass
- 184.06 g/mol
Identifiers
CAS Registry Number
771-61-9
SMILES
Oc1c(F)c(F)c(F)c(F)c1F
InChI Key
XBNGYFFABRKICK-UHFFFAOYSA-N
InChI
InChI=1S/C6HF5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H
Names and Synonyms
- Pentafluorophenol Synonym
- Phenol, 2,3,4,5,6-pentafluoro- Synonym
- Phenol, pentafluoro- Synonym
- 2,3,4,5,6-Pentafluorophenol Synonym
- Pentafluorophenol Synonym
- Hydroxypentafluorobenzene Synonym
- Perfluorophenol Synonym
- Pentafluorohydroxybenzene Synonym
- NSC 21627 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 184.06 g/mol | CAS Common Chemistry |
| 184.063 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Pentafluorophenol | CAS Common Chemistry |
| Boiling Point | 145.6 °C | CAS Common Chemistry |
| Canonical SMILES | FC=1C(F)=C(F)C(O)=C(F)C1F | CAS Common Chemistry |
| InChI | InChI=1S/C6HF5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H | CAS Common Chemistry |
| InChI Key | InChIKey=XBNGYFFABRKICK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 32.8 °C | CAS Common Chemistry |
| Name | Pentafluorophenol | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.0877 | RDKit |
| Molar Refractivity | 27.896800000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 183.994755752 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 = 184.06 g/mol. Edit any field — others recompute live.
