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Molecule
4-Fluoro-3-Nitrobenzotrifluoride
CAS: 367-86-2 · C7H3F4NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 367-86-2
- Molecular Formula
- C7H3F4NO2
- Molecular Mass
- 209.10 g/mol
Identifiers
CAS Registry Number
367-86-2
SMILES
O=[N+]([O-])c1cc(C(F)(F)F)ccc1F
InChI Key
HLDFCCHSOZWKAA-UHFFFAOYSA-N
InChI
InChI=1S/C7H3F4NO2/c8-5-2-1-4(7(9,10)11)3-6(5)12(13)14/h1-3H
Names and Synonyms
- 4-Fluoro-3-Nitrobenzotrifluoride Systematic Name
- Benzene, 1-fluoro-2-nitro-4-(trifluoromethyl)- Synonym
- Toluene, α,α,α,4-tetrafluoro-3-nitro- Synonym
- 1-Fluoro-2-nitro-4-(trifluoromethyl)benzene Synonym
- α,α,α,4-Tetrafluoro-3-nitrotoluene Synonym
- 4-Fluoro-3-nitrobenzotrifluoride Synonym
- 3-Nitro-4-fluorobenzotrifluoride Synonym
- 4-Fluoro-3-nitrobenzofluoride Synonym
- 4-Trifluoromethyl-2-nitro-1-fluorobenzene Synonym
- 2-Fluoro-5-(trifluoromethyl)nitrobenzene Synonym
- NSC 10303 Synonym
- 2-Nitro-4-(trifluoromethyl)fluorobenzene Synonym
- 2-Fluoro-5-trifluoromethyl-1-nitrobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 209.10 g/mol | CAS Common Chemistry |
| 209.09799999999998 g/mol | RDKit | |
| 209.098 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC(=CC=C1F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C7H3F4NO2/c8-5-2-1-4(7(9,10)11)3-6(5)12(13)14/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=HLDFCCHSOZWKAA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Fluoro-3-nitrobenzotrifluoride | 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 | 2.7527 | RDKit |
| Molar Refractivity | 38.05640000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 209.009991216 g/mol | RDKit |
| Boiling Point | 92 °C @ 15 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.
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MW = 209.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H3F4NO2.
