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1-Fluoro-4-(Trifluoromethoxy)Benzene
CAS: 352-67-0 | C7H4F4O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
352-67-0
Molecular Formula:
C7H4F4O
Molecular Mass:
180.10 g/mol
Names and Synonyms:
1-Fluoro-4-(Trifluoromethoxy)Benzene
Benzene, 1-fluoro-4-(trifluoromethoxy)-
Anisole, p,α,α,α-tetrafluoro-
1-Fluoro-4-(trifluoromethoxy)benzene
4-Fluorophenyl trifluoromethyl ether
4-(Trifluoromethoxy)fluorobenzene
4-Fluoro-α,α,α-trifluoroanisole
4-Fluoro(trifluoromethoxy)benzene
α,α,α,4-Tetrafluoroanisole
4-Trifluoromethoxyphenyl fluoride
4-Trifluoromethoxy-1-fluorobenzene
Identifiers:
SMILES:
Fc1ccc(OC(F)(F)F)cc1
InChI:
InChI=1S/C7H4F4O/c8-5-1-3-6(4-2-5)12-7(9,10)11/h1-4H
Key Properties
Boiling Point
104-105 °C
CAS Common Chemistry
Density
1.32 g/cm³
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 | |
| Density | 1.32 g/cm³ | CAS Common Chemistry |
| 1.323 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 104-105 °C | CAS Common Chemistry |
| Canonical SMILES | FC1=CC=C(OC(F)(F)F)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H4F4O/c8-5-1-3-6(4-2-5)12-7(9,10)11/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=JULMJGDXANEQDP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Fluoro-4-(trifluoromethoxy)benzene | 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 | 2.7243000000000004 | RDKit |
| Molar Refractivity | 33.083 | RDKit |
