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2,3,4,5-Tetrafluorobenzenemethanol
CAS: 53072-18-7 | C7H4F4O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
53072-18-7
Molecular Formula:
C7H4F4O
Molecular Mass:
180.10 g/mol
Names and Synonyms:
2,3,4,5-Tetrafluorobenzenemethanol
Benzenemethanol, 2,3,4,5-tetrafluoro-
2,3,4,5-Tetrafluorobenzenemethanol
2,3,4,5-Tetrafluorobenzyl alcohol
(2,3,4,5-Tetrafluorophenyl)methanol
Identifiers:
SMILES:
OCc1cc(F)c(F)c(F)c1F
InChI:
InChI=1S/C7H4F4O/c8-4-1-3(2-12)5(9)7(11)6(4)10/h1,12H,2H2
Key Properties
Boiling Point
107-109 °C @ Press: 22 Torr
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 | 180.10 g/mol | CAS Common Chemistry |
| 180.1 g/mol | RDKit | |
| 180.019827628 g/mol | RDKit | |
| Boiling Point | 107-109 °C @ Press: 22 Torr | CAS Common Chemistry |
| Canonical SMILES | FC=1C=C(C(F)=C(F)C1F)CO | CAS Common Chemistry |
| InChI | InChI=1S/C7H4F4O/c8-4-1-3(2-12)5(9)7(11)6(4)10/h1,12H,2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=HLUZGUMMQYQHKJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,3,4,5-Tetrafluorobenzenemethanol | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 1.7352999999999998 | RDKit |
| Molar Refractivity | 32.1968 | RDKit |
