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4-Methyl-2,3,5,6-Tetrafluorobenzyl Alcohol
CAS: 79538-03-7 | C8H6F4O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
79538-03-7
Molecular Formula:
C8H6F4O
Molecular Mass:
194.13 g/mol
Names and Synonyms:
4-Methyl-2,3,5,6-Tetrafluorobenzyl Alcohol
Benzenemethanol, 2,3,5,6-tetrafluoro-4-methyl-
2,3,5,6-Tetrafluoro-4-methylbenzenemethanol
2,3,5,6-Tetrafluoro-4-methylbenzyl alcohol
4-Methyl-2,3,5,6-tetrafluorobenzyl alcohol
Identifiers:
SMILES:
Cc1c(F)c(F)c(CO)c(F)c1F
InChI:
InChI=1S/C8H6F4O/c1-3-5(9)7(11)4(2-13)8(12)6(3)10/h13H,2H2,1H3
Key Properties
Melting Point
50-51 °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 | 194.13 g/mol | CAS Common Chemistry |
| 194.12699999999998 g/mol | RDKit | |
| 194.035477692 g/mol | RDKit | |
| Canonical SMILES | FC=1C(F)=C(C(F)=C(F)C1C)CO | CAS Common Chemistry |
| InChI | InChI=1S/C8H6F4O/c1-3-5(9)7(11)4(2-13)8(12)6(3)10/h13H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PJCSTULKVNHEGW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 50-51 °C | CAS Common Chemistry |
| Name | 4-Methyl-2,3,5,6-tetrafluorobenzyl 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 | 2.04372 | RDKit |
| Molar Refractivity | 36.93380000000001 | RDKit |
