Back to Search
4-Fluorobenzotrifluoride
CAS: 402-44-8 | C7H4F4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
402-44-8
Molecular Formula:
C7H4F4
Molecular Mass:
164.10 g/mol
Names and Synonyms:
4-Fluorobenzotrifluoride
Benzene, 1-fluoro-4-(trifluoromethyl)-
Toluene, p,α,α,α-tetrafluoro-
1-Fluoro-4-(trifluoromethyl)benzene
p-Fluorobenzotrifluoride
p-Fluoro(trifluoromethyl)benzene
α,α,α,p-Tetrafluorotoluene
4-Fluorobenzotrifluoride
p-(Trifluoromethyl)fluorobenzene
p,α,α,α-Tetrafluorotoluene
α,α,α,4-Tetrafluorotoluene
4-(Trifluoromethyl)fluorobenzene
4-Fluoro(trifluoromethyl)benzene
NSC 88289
4-Trifluoromethyl-1-fluorobenzene
4-Trifluoromethylphenyl fluoride
4-Fluoro-1-trifluoromethylbenzene
Identifiers:
SMILES:
Fc1ccc(C(F)(F)F)cc1
InChI:
InChI=1S/C7H4F4/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4H
Key Properties
Boiling Point
103.5 °C
CAS Common Chemistry
Melting Point
-41.7 °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 | 164.10 g/mol | CAS Common Chemistry |
| 164.10100000000003 g/mol | RDKit | |
| 164.024913008 g/mol | RDKit | |
| Boiling Point | 103.5 °C | CAS Common Chemistry |
| Canonical SMILES | FC1=CC=C(C=C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C7H4F4/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=UNNNAIWPDLRVRN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -41.7 °C | CAS Common Chemistry |
| Name | 4-Fluorobenzotrifluoride | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.844500000000001 | RDKit |
| Molar Refractivity | 31.401999999999997 | RDKit |
