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Molecule
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 Mass
- 146.11 g/mol
Identifiers
CAS Registry Number
98-08-8
SMILES
FC(F)(F)c1ccccc1
InChI Key
GETTZEONDQJALK-UHFFFAOYSA-N
InChI
InChI=1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H
Names and Synonyms
- Trifluorotoluene Common Name
- Benzene, (trifluoromethyl)- Synonym
- Toluene, α,α,α-trifluoro- Synonym
- Toluene, α-trifluoro- Synonym
- (Trifluoromethyl)benzene Synonym
- Benzotrifluoride Synonym
- Phenylfluoroform Synonym
- α,α,α-Trifluorotoluene Synonym
- Benzenyl fluoride Synonym
- Benzylidyne fluoride Synonym
- 1′,1′,1′-Trifluorotoluene Synonym
- Oxsol 2000 Synonym
- UN 238 Synonym
- NSC 8038 Synonym
- Trifluoro(phenyl)methane Synonym
- (1,1′,1′′-Trifluoromethyl)benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 146.11 g/mol | CAS Common Chemistry |
| 146.111 g/mol | RDKit | |
| Density | 1.19 g/cm³ | CAS Common Chemistry |
| 1.1886 g/cm3 @ 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 |
| 2.7054 | RDKit | |
| 2.53 | chempirical lib | |
| Molar Refractivity | 31.444 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 146.03433482 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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Quick conversion
MW = 146.11 g/mol; density = 1.190 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5F3.
