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Molecule
2,3,4,5-Tetrafluoro-6-Nitrobenzoic Acid
CAS: 16583-08-7 · C7HF4NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 16583-08-7
- Molecular Formula
- C7HF4NO4
- Molecular Mass
- 239.08 g/mol
Identifiers
CAS Registry Number
16583-08-7
SMILES
O=C(O)c1c(F)c(F)c(F)c(F)c1[N+](=O)[O-]
InChI Key
JQGBMYKEWLSLCI-UHFFFAOYSA-N
InChI
InChI=1S/C7HF4NO4/c8-2-1(7(13)14)6(12(15)16)5(11)4(10)3(2)9/h(H,13,14)
Names and Synonyms
- 2,3,4,5-Tetrafluoro-6-Nitrobenzoic Acid Systematic Name
- Benzoic acid, 2,3,4,5-tetrafluoro-6-nitro- Synonym
- 2,3,4,5-Tetrafluoro-6-nitrobenzoic acid Synonym
- 2-Nitro-3,4,5,6-tetrafluorobenzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 239.08 g/mol | CAS Common Chemistry |
| 239.07999999999998 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C(F)=C(F)C(F)=C(F)C1N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7HF4NO4/c8-2-1(7(13)14)6(12(15)16)5(11)4(10)3(2)9/h(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=JQGBMYKEWLSLCI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 135-136 °C | CAS Common Chemistry |
| Name | 2,3,4,5-Tetrafluoro-6-nitrobenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 80.44 Ų | RDKit |
| 75.6 Ų | chempirical lib | |
| LogP | 1.8494000000000002 | RDKit |
| 1.8494 | RDKit | |
| Molar Refractivity | 39.8877 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 238.984170392 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 239.08 g/mol. Edit any field — others recompute live.
