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Trifluorotoluene
CAS: 98-08-8 | C7H5F3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
98-08-8
Molecular Formula:
C7H5F3
Molecular Mass:
146.11 g/mol
Names and Synonyms:
Trifluorotoluene
Benzene, (trifluoromethyl)-
Toluene, α,α,α-trifluoro-
Toluene, α-trifluoro-
(Trifluoromethyl)benzene
Benzotrifluoride
Phenylfluoroform
α,α,α-Trifluorotoluene
Benzenyl fluoride
Benzylidyne fluoride
1′,1′,1′-Trifluorotoluene
Oxsol 2000
UN 238
NSC 8038
Trifluoro(phenyl)methane
(1,1′,1′′-Trifluoromethyl)benzene
Identifiers:
SMILES:
FC(F)(F)c1ccccc1
InChI:
InChI=1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H
Key Properties
Boiling Point
103.46 °C
CAS Common Chemistry
Melting Point
-29.05 °C
CAS Common Chemistry
Density
1.19 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 | 146.11 g/mol | CAS Common Chemistry |
| 146.111 g/mol | RDKit | |
| 146.03433482 g/mol | RDKit | |
| Density | 1.19 g/cm³ | CAS Common Chemistry |
| 1.1886 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Trifluorotoluene | CAS Common Chemistry |
| Boiling Point | 103.46 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H | CAS Common Chemistry |
| InChI Key | InChIKey=GETTZEONDQJALK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -29.05 °C | CAS Common Chemistry |
| Name | (Trifluoromethyl)benzene | CAS Common Chemistry |
| Trifluorotoluene | CAS Common Chemistry | |
| Heavy Atom Count | 10 | 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 | 2.705400000000001 | RDKit |
| Molar Refractivity | 31.444 | RDKit |
