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Molecule
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
Identifiers
CAS Registry Number
6656-49-1
SMILES
Cc1c([N+](=O)[O-])cccc1C(F)(F)F
InChI Key
KQUQBPVYIURTNZ-UHFFFAOYSA-N
InChI
InChI=1S/C8H6F3NO2/c1-5-6(8(9,10)11)3-2-4-7(5)12(13)14/h2-4H,1H3
Names and Synonyms
- 2-Methyl-1-Nitro-3-(Trifluoromethyl)Benzene Synonym
- Benzene, 2-methyl-1-nitro-3-(trifluoromethyl)- Synonym
- o-Xylene, α1,α1,α1-trifluoro-3-nitro- Synonym
- 2-Methyl-1-nitro-3-(trifluoromethyl)benzene Synonym
- 2-Methyl-3-(trifluoromethyl)nitrobenzene Synonym
- 2-(Trifluoromethyl)-6-nitrotoluene Synonym
- 2-Nitro-6-trifluoromethyltoluene Synonym
- 2-Methyl-3-nitrobenzotrifluoride Synonym
- 2-Methyl-3-nitro-1-trifluoromethylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 205.14 g/mol | CAS Common Chemistry |
| 205.13499999999993 g/mol | RDKit | |
| 205.135 g/mol | RDKit | |
| 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 |
| 2.922 | RDKit | |
| Molar Refractivity | 42.83540000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 205.035063092 g/mol | RDKit |
| Boiling Point | 100 °C @ 11 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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.
External Resources
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MW = 205.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6F3NO2.
