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Molecule
1-Nitro-2-(1,1,2,2-Tetrafluoroethoxy)Benzene
CAS: 28202-31-5 · C8H5F4NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 28202-31-5
- Molecular Formula
- C8H5F4NO3
- Molecular Mass
- 239.12 g/mol
Identifiers
CAS Registry Number
28202-31-5
SMILES
O=[N+]([O-])c1ccccc1OC(F)(F)C(F)F
InChI Key
NZPNQVWBJNSDMV-UHFFFAOYSA-N
InChI
InChI=1S/C8H5F4NO3/c9-7(10)8(11,12)16-6-4-2-1-3-5(6)13(14)15/h1-4,7H
Names and Synonyms
- 1-Nitro-2-(1,1,2,2-Tetrafluoroethoxy)Benzene Systematic Name
- Benzene, 1-nitro-2-(1,1,2,2-tetrafluoroethoxy)- Synonym
- Phenetole, α,α,β,β-tetrafluoro-o-nitro- Synonym
- 1-Nitro-2-(1,1,2,2-tetrafluoroethoxy)benzene Synonym
- 2-(1,1,2,2-Tetrafluoroethoxy)nitrobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 239.12 g/mol | CAS Common Chemistry |
| 239.12399999999994 g/mol | RDKit | |
| 239.124 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=1C=CC=CC1OC(F)(F)C(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H5F4NO3/c9-7(10)8(11,12)16-6-4-2-1-3-5(6)13(14)15/h1-4,7H | CAS Common Chemistry |
| InChI Key | InChIKey=NZPNQVWBJNSDMV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Nitro-2-(1,1,2,2-tetrafluoroethoxy)benzene | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.370000000000005 Ų | RDKit |
| 52.37 Ų | RDKit | |
| 47.53 Ų | chempirical lib | |
| LogP | 2.831500000000001 | RDKit |
| 2.8315 | RDKit | |
| Molar Refractivity | 44.6754 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 239.0205559 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 = 239.12 g/mol. Edit any field — others recompute live.
