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1-Methyl-3-(Trifluoromethyl)Benzene
CAS: 401-79-6 | C8H7F3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
401-79-6
Molecular Formula:
C8H7F3
Molecular Mass:
160.14 g/mol
Names and Synonyms:
1-Methyl-3-(Trifluoromethyl)Benzene
Benzene, 1-methyl-3-(trifluoromethyl)-
m-Xylene, α,α,α-trifluoro-
1-Methyl-3-(trifluoromethyl)benzene
m-(Trifluoromethyl)toluene
α,α,α-Trifluoro-m-xylene
3-(Trifluoromethyl)toluene
m-(Trifluoromethyl)toluene
1-Methyl-3-trifluoromethylbenzene
3-Methylbenzotrifluoride
Identifiers:
SMILES:
Cc1cccc(C(F)(F)F)c1
InChI:
InChI=1S/C8H7F3/c1-6-3-2-4-7(5-6)8(9,10)11/h2-5H,1H3
Key Properties
Boiling Point
127 °C @ Press: 734 Torr
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 | 160.14 g/mol | CAS Common Chemistry |
| 160.138 g/mol | RDKit | |
| 160.049984884 g/mol | RDKit | |
| Boiling Point | 127 °C @ Press: 734 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 36.181000000000004 | RDKit |
