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2,3,4,5-Tetrafluoro-6-Nitrobenzoic Acid
CAS: 16583-08-7 | C7HF4NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16583-08-7
Molecular Formula:
C7HF4NO4
Molecular Mass:
239.08 g/mol
Names and Synonyms:
2,3,4,5-Tetrafluoro-6-Nitrobenzoic Acid
Benzoic acid, 2,3,4,5-tetrafluoro-6-nitro-
2,3,4,5-Tetrafluoro-6-nitrobenzoic acid
2-Nitro-3,4,5,6-tetrafluorobenzoic acid
Identifiers:
SMILES:
O=C(O)c1c(F)c(F)c(F)c(F)c1[N+](=O)[O-]
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)
Key Properties
Melting Point
135-136 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 239.08 g/mol | CAS Common Chemistry |
| 239.07999999999998 g/mol | RDKit | |
| 238.984170392 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 |
| LogP | 1.8494000000000002 | RDKit |
| Molar Refractivity | 39.8877 | RDKit |
