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2,3,5,6-Tetrafluoroanisole
CAS: 2324-98-3 | C7H4F4O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2324-98-3
Molecular Formula:
C7H4F4O
Molecular Mass:
180.10 g/mol
Names and Synonyms:
2,3,5,6-Tetrafluoroanisole
Benzene, 1,2,4,5-tetrafluoro-3-methoxy-
Anisole, 2,3,5,6-tetrafluoro-
1,2,4,5-Tetrafluoro-3-methoxybenzene
2,3,5,6-Tetrafluoroanisole
NSC 96891
Identifiers:
SMILES:
COc1c(F)c(F)cc(F)c1F
InChI:
InChI=1S/C7H4F4O/c1-12-7-5(10)3(8)2-4(9)6(7)11/h2H,1H3
Key Properties
Boiling Point
138 °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 | 180.10 g/mol | CAS Common Chemistry |
| 180.09999999999997 g/mol | RDKit | |
| 180.019827628 g/mol | RDKit | |
| Boiling Point | 138 °C | CAS Common Chemistry |
| Canonical SMILES | FC=1C=C(F)C(F)=C(OC)C1F | CAS Common Chemistry |
| InChI | InChI=1S/C7H4F4O/c1-12-7-5(10)3(8)2-4(9)6(7)11/h2H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AXCOCGJDERQVDK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,3,5,6-Tetrafluoroanisole | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 2.2516 | RDKit |
| Molar Refractivity | 32.826 | RDKit |
