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1-(Pentafluorophenyl)Ethanol
CAS: 75853-08-6 | C8H5F5O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
75853-08-6
Molecular Formula:
C8H5F5O
Molecular Mass:
212.12 g/mol
Names and Synonyms:
1-(Pentafluorophenyl)Ethanol
Benzenemethanol, 2,3,4,5,6-pentafluoro-α-methyl-
Benzyl alcohol, 2,3,4,5,6-pentafluoro-α-methyl-
2,3,4,5,6-Pentafluoro-α-methylbenzenemethanol
2,3,4,5,6-Pentafluoro-α-methylbenzyl alcohol
1-(Pentafluorophenyl)ethanol
(±)-1-(Pentafluorophenyl)ethanol
(RS)-α-Methyl-2,3,4,5,6-pentafluorobenzyl alcohol
NSC 97014
1-(2,3,4,5,6-Pentafluorophenyl)ethanol
1-(Pentafluorophenyl)ethan-1-ol
Identifiers:
SMILES:
CC(O)c1c(F)c(F)c(F)c(F)c1F
InChI:
InChI=1S/C8H5F5O/c1-2(14)3-4(9)6(11)8(13)7(12)5(3)10/h2,14H,1H3
Key Properties
Boiling Point
80-82 °C @ Press: 37 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 212.12 g/mol | CAS Common Chemistry |
| 212.11699999999996 g/mol | RDKit | |
| 212.02605588 g/mol | RDKit | |
| Boiling Point | 80-82 °C @ Press: 37 Torr | CAS Common Chemistry |
| Canonical SMILES | FC=1C(F)=C(F)C(=C(F)C1F)C(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H5F5O/c1-2(14)3-4(9)6(11)8(13)7(12)5(3)10/h2,14H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WYUNHWKTLDBPLE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(Pentafluorophenyl)ethanol | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.435400000000001 | RDKit |
| Molar Refractivity | 36.865800000000014 | RDKit |
