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Molecule
2-Fluoro-5-Nitrobenzotrifluoride
CAS: 400-74-8 · C7H3F4NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 400-74-8
- Molecular Formula
- C7H3F4NO2
- Molecular Mass
- 209.10 g/mol
Identifiers
CAS Registry Number
400-74-8
SMILES
O=[N+]([O-])c1ccc(F)c(C(F)(F)F)c1
InChI Key
DNTHMWUMRGOJRY-UHFFFAOYSA-N
InChI
InChI=1S/C7H3F4NO2/c8-6-2-1-4(12(13)14)3-5(6)7(9,10)11/h1-3H
Names and Synonyms
- 2-Fluoro-5-Nitrobenzotrifluoride Synonym
- Benzene, 1-fluoro-4-nitro-2-(trifluoromethyl)- Synonym
- Toluene, α,α,α,2-tetrafluoro-5-nitro- Synonym
- 1-Fluoro-4-nitro-2-(trifluoromethyl)benzene Synonym
- 3-(Trifluoromethyl)-4-fluoronitrobenzene Synonym
- 2-Fluoro-5-nitrobenzotrifluoride Synonym
- 2-Fluoro-5-nitro-1-(trifluoromethyl)benzene Synonym
- 5-Nitro-2-fluorobenzotrifluoride Synonym
- 1-Fluoro-4-nitro-2-trifluoromethylbenzene Synonym
- 4-Fluoro-3-trifluoromethylnitrobenzene Synonym
- NSC 10302 Synonym
- 4-Fluoro-3-trifluoromethyl-1-nitrobenzene Synonym
- 4-Nitro-2-(trifluoromethyl)fluorobenzene Synonym
- 1-Fluoro-2-(trifluoromethyl)-4-nitrobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 209.10 g/mol | CAS Common Chemistry |
| 209.09799999999996 g/mol | RDKit | |
| 209.098 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(F)C(=C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C7H3F4NO2/c8-6-2-1-4(12(13)14)3-5(6)7(9,10)11/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=DNTHMWUMRGOJRY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Fluoro-5-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 | 2.752700000000001 | RDKit |
| 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 | 105-110 °C @ 25 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 |
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200 ppm
180
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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.
External Resources
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MW = 209.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H3F4NO2.
