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Molecule
1-Methyl-4-(Trifluoromethyl)Benzene
CAS: 6140-17-6 · C8H7F3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6140-17-6
- Molecular Formula
- C8H7F3
- Molecular Mass
- 160.14 g/mol
Identifiers
CAS Registry Number
6140-17-6
SMILES
Cc1ccc(C(F)(F)F)cc1
InChI Key
LRLRAYMYEXQKID-UHFFFAOYSA-N
InChI
InChI=1S/C8H7F3/c1-6-2-4-7(5-3-6)8(9,10)11/h2-5H,1H3
Names and Synonyms
- 1-Methyl-4-(Trifluoromethyl)Benzene Systematic Name
- Benzene, 1-methyl-4-(trifluoromethyl)- Synonym
- p-Xylene, α,α,α-trifluoro- Synonym
- 1-Methyl-4-(trifluoromethyl)benzene Synonym
- α,α,α-Trifluoro-p-xylene Synonym
- p-(Trifluoromethyl)toluene Synonym
- 4-Methylbenzotrifluoride Synonym
- 4-(Trifluoromethyl)toluene Synonym
- 1-(Trifluoromethyl)-4-methylbenzene Synonym
- 4-Methyl-1-(trifluoromethyl)benzene Synonym
- p-Methylbenzotrifluoride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 160.14 g/mol | CAS Common Chemistry |
| 160.13800000000003 g/mol | RDKit | |
| 160.138 g/mol | RDKit | |
| Boiling Point | 129 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H7F3/c1-6-2-4-7(5-3-6)8(9,10)11/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LRLRAYMYEXQKID-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 129-130 °C | CAS Common Chemistry |
| Name | 1-Methyl-4-(trifluoromethyl)benzene | 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 | 3.013820000000001 | RDKit |
| 3.0138 | RDKit | |
| 2.92 | chempirical lib | |
| Molar Refractivity | 36.181000000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 160.049984884 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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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MW = 160.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7F3.
