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Molecule
1-Methoxy-4-Nitro-2-(Trifluoromethyl)Benzene
CAS: 654-76-2 · C8H6F3NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 654-76-2
- Molecular Formula
- C8H6F3NO3
- Molecular Mass
- 221.13 g/mol
Identifiers
CAS Registry Number
654-76-2
SMILES
COc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChI Key
KGFADEJSZXEVMC-UHFFFAOYSA-N
InChI
InChI=1S/C8H6F3NO3/c1-15-7-3-2-5(12(13)14)4-6(7)8(9,10)11/h2-4H,1H3
Names and Synonyms
- 1-Methoxy-4-Nitro-2-(Trifluoromethyl)Benzene Synonym
- Benzene, 1-methoxy-4-nitro-2-(trifluoromethyl)- Synonym
- Anisole, 4-nitro-2-(trifluoromethyl)- Synonym
- 1-Methoxy-4-nitro-2-(trifluoromethyl)benzene Synonym
- 2-Methoxy-5-nitrobenzotrifluoride Synonym
- NSC 88331 Synonym
- 2-Trifluoromethyl-4-nitroanisole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 221.13 g/mol | CAS Common Chemistry |
| 221.13399999999996 g/mol | RDKit | |
| 221.134 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(OC)C(=C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H6F3NO3/c1-15-7-3-2-5(12(13)14)4-6(7)8(9,10)11/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KGFADEJSZXEVMC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 79-79.5 °C @ Solvent: Ethanol, 95 % | CAS Common Chemistry |
| Name | 1-Methoxy-4-nitro-2-(trifluoromethyl)benzene | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.370000000000005 Ų | RDKit |
| 52.37 Ų | RDKit | |
| 47.53 Ų | chempirical lib | |
| LogP | 2.622200000000001 | RDKit |
| 2.6222 | RDKit | |
| Molar Refractivity | 44.650400000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 221.029977712 g/mol | RDKit |
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 = 221.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6F3NO3.
