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Molecule
1-Methyl-3-(Trifluoromethyl)Benzene
CAS: 401-79-6 · C8H7F3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 401-79-6
- Molecular Formula
- C8H7F3
- Molecular Mass
- 160.14 g/mol
Identifiers
CAS Registry Number
401-79-6
SMILES
Cc1cccc(C(F)(F)F)c1
InChI Key
VJYXZJGDFJJDGF-UHFFFAOYSA-N
InChI
InChI=1S/C8H7F3/c1-6-3-2-4-7(5-6)8(9,10)11/h2-5H,1H3
Names and Synonyms
- 1-Methyl-3-(Trifluoromethyl)Benzene Synonym
- Benzene, 1-methyl-3-(trifluoromethyl)- Synonym
- m-Xylene, α,α,α-trifluoro- Synonym
- 1-Methyl-3-(trifluoromethyl)benzene Synonym
- m-(Trifluoromethyl)toluene Synonym
- α,α,α-Trifluoro-m-xylene Synonym
- 3-(Trifluoromethyl)toluene Synonym
- m-(Trifluoromethyl)toluene Synonym
- 1-Methyl-3-trifluoromethylbenzene Synonym
- 3-Methylbenzotrifluoride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 160.14 g/mol | CAS Common Chemistry |
| 160.138 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C=1C=CC=C(C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H7F3/c1-6-3-2-4-7(5-6)8(9,10)11/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VJYXZJGDFJJDGF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Methyl-3-(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 | 3.0138200000000017 | 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 |
| Boiling Point | 127 °C @ 734 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
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| 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.
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MW = 160.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7F3.
