Back to Search
Trifluorotoluene
CAS: 98-08-8 | C7H5F3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
98-08-8
Molecular Formula:
C7H5F3
Molecular Weight:
146.111 g/mol
Names and Synonyms:
Trifluorotoluene
(1,1′,1′′-Trifluoromethyl)benzene
Trifluoro(phenyl)methane
NSC 8038
UN 238
Oxsol 2000
1′,1′,1′-Trifluorotoluene
Benzylidyne fluoride
Benzenyl fluoride
α,α,α-Trifluorotoluene
Phenylfluoroform
Benzotrifluoride
(Trifluoromethyl)benzene
Toluene, α-trifluoro-
Toluene, α,α,α-trifluoro-
Benzene, (trifluoromethyl)-
Identifiers:
SMILES:
FC(F)(F)c1ccccc1
InChI:
InChI=1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 146.11 g/mol | Legacy Database |
| density | 1.19 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Trifluorotoluene None | Legacy Database |
| cas-boiling-point | 103.46 °C None | Legacy Database |
| cas-canonical-smile | FC(F)(F)C=1C=CC=CC1 None | Legacy Database |
| cas-density | 1.1886 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H None | Legacy Database |
| cas-inchi-key | InChIKey=GETTZEONDQJALK-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -29.05 °C None | Legacy Database |
| cas-name | (Trifluoromethyl)benzene None | Legacy Database |
| wikipedia-name | Trifluorotoluene None | Legacy Database |
| LogP | 2.705400000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 146.111 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 146.03433482 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.444 | RDKit |
