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Molecule
4-Amino-2,3,5,6-Tetrafluorobenzoic Acid
CAS: 944-43-4 · C7H3F4NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 944-43-4
- Molecular Formula
- C7H3F4NO2
- Molecular Mass
- 209.10 g/mol
Identifiers
CAS Registry Number
944-43-4
SMILES
Nc1c(F)c(F)c(C(=O)O)c(F)c1F
InChI Key
WTNSXWSOTDBWOR-UHFFFAOYSA-N
InChI
InChI=1S/C7H3F4NO2/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h12H2,(H,13,14)
Names and Synonyms
- 4-Amino-2,3,5,6-Tetrafluorobenzoic Acid Synonym
- Benzoic acid, 4-amino-2,3,5,6-tetrafluoro- Synonym
- 4-Amino-2,3,5,6-tetrafluorobenzoic acid Synonym
- 4-Aminotetrafluorobenzoic acid Synonym
- NSC 98742 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=C(O)C1=C(F)C(F)=C(N)C(F)=C1F | CAS Common Chemistry |
| InChI | InChI=1S/C7H3F4NO2/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h12H2,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=WTNSXWSOTDBWOR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 181-181.5 °C @ Solvent: Toluene | CAS Common Chemistry |
| Name | 4-Amino-2,3,5,6-tetrafluorobenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| 63.32 Ų | RDKit | |
| LogP | 1.5234 | RDKit |
| 1.58 | chempirical lib | |
| Molar Refractivity | 37.64569999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 209.009991216 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 = 209.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H3F4NO2.
