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Molecule
4-Methoxy-3-Nitrobenzotrifluoride
CAS: 394-25-2 · C8H6F3NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 394-25-2
- Molecular Formula
- C8H6F3NO3
- Molecular Mass
- 221.13 g/mol
Identifiers
CAS Registry Number
394-25-2
SMILES
COc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChI Key
MAAFHLOZHBKYTG-UHFFFAOYSA-N
InChI
InChI=1S/C8H6F3NO3/c1-15-7-3-2-5(8(9,10)11)4-6(7)12(13)14/h2-4H,1H3
Names and Synonyms
- 4-Methoxy-3-Nitrobenzotrifluoride Synonym
- Benzene, 1-methoxy-2-nitro-4-(trifluoromethyl)- Synonym
- Anisole, 2-nitro-4-(trifluoromethyl)- Synonym
- 1-Methoxy-2-nitro-4-(trifluoromethyl)benzene Synonym
- 4-Methoxy-3-nitrobenzotrifluoride Synonym
- 2-Nitro-4-(trifluoromethyl)anisole Synonym
- NSC 88325 Synonym
- 1-Methoxy-2-nitro-4-trifluoromethylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 221.13 g/mol | CAS Common Chemistry |
| 221.134 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC(=CC=C1OC)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H6F3NO3/c1-15-7-3-2-5(8(9,10)11)4-6(7)12(13)14/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MAAFHLOZHBKYTG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 47-49 °C | CAS Common Chemistry |
| Name | 4-Methoxy-3-nitrobenzotrifluoride | 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 | 44.65040000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 221.029977712 g/mol | RDKit |
| Boiling Point | 90-95 °C @ 0.5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
