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Pentafluorobenzyl Alcohol
CAS: 440-60-8 | C7H3F5O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
440-60-8
Molecular Formula:
C7H3F5O
Molecular Mass:
198.09 g/mol
Names and Synonyms:
Pentafluorobenzyl Alcohol
Benzenemethanol, 2,3,4,5,6-pentafluoro-
Benzyl alcohol, 2,3,4,5,6-pentafluoro-
2,3,4,5,6-Pentafluorobenzenemethanol
2,3,4,5,6-Pentafluorobenzyl alcohol
(Pentafluorophenyl)methanol
(Hydroxymethyl)pentafluorobenzene
Pentafluorobenzyl alcohol
NSC 97003
(Perfluorophenyl)methanol
(2,3,4,5,6-Pentafluorophenyl)methanol
Identifiers:
SMILES:
OCc1c(F)c(F)c(F)c(F)c1F
InChI:
InChI=1S/C7H3F5O/c8-3-2(1-13)4(9)6(11)7(12)5(3)10/h13H,1H2
Key Properties
Boiling Point
114.5 °C
CAS Common Chemistry
Melting Point
37.5 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 198.09 g/mol | CAS Common Chemistry |
| 198.08999999999997 g/mol | RDKit | |
| 198.010405816 g/mol | RDKit | |
| Boiling Point | 114.5 °C | CAS Common Chemistry |
| Canonical SMILES | FC=1C(F)=C(F)C(=C(F)C1F)CO | CAS Common Chemistry |
| InChI | InChI=1S/C7H3F5O/c8-3-2(1-13)4(9)6(11)7(12)5(3)10/h13H,1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PGJYYCIOYBZTPU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 37.5 °C | CAS Common Chemistry |
| Name | Pentafluorobenzyl alcohol | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 1.8744 | RDKit |
| Molar Refractivity | 32.1548 | RDKit |
