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2-Methyl-1-Nitro-3-(Trifluoromethyl)Benzene
CAS: 6656-49-1 | C8H6F3NO2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
6656-49-1
Molecular Formula:
C8H6F3NO2
Molecular Mass:
205.14 g/mol
Names and Synonyms:
2-Methyl-1-Nitro-3-(Trifluoromethyl)Benzene
Benzene, 2-methyl-1-nitro-3-(trifluoromethyl)-
o-Xylene, α1,α1,α1-trifluoro-3-nitro-
2-Methyl-1-nitro-3-(trifluoromethyl)benzene
2-Methyl-3-(trifluoromethyl)nitrobenzene
2-(Trifluoromethyl)-6-nitrotoluene
2-Nitro-6-trifluoromethyltoluene
2-Methyl-3-nitrobenzotrifluoride
2-Methyl-3-nitro-1-trifluoromethylbenzene
Identifiers:
SMILES:
Cc1c([N+](=O)[O-])cccc1C(F)(F)F
InChI:
InChI=1S/C8H6F3NO2/c1-5-6(8(9,10)11)3-2-4-7(5)12(13)14/h2-4H,1H3
Key Properties
Boiling Point
100 °C @ Press: 11 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 205.14 g/mol | CAS Common Chemistry |
| 205.13499999999993 g/mol | RDKit | |
| 205.035063092 g/mol | RDKit | |
| Boiling Point | 100 °C @ Press: 11 Torr | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CC=CC(=C1C)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H6F3NO2/c1-5-6(8(9,10)11)3-2-4-7(5)12(13)14/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KQUQBPVYIURTNZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Methyl-1-nitro-3-(trifluoromethyl)benzene | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.14 Ų | RDKit |
| LogP | 2.9220200000000007 | RDKit |
| Molar Refractivity | 42.83540000000001 | RDKit |
