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2-Amino-3,4,5,6-Tetrafluorobenzoic Acid
CAS: 1765-42-0 | C7H3F4NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1765-42-0
Molecular Formula:
C7H3F4NO2
Molecular Mass:
209.10 g/mol
Names and Synonyms:
2-Amino-3,4,5,6-Tetrafluorobenzoic Acid
Benzoic acid, 2-amino-3,4,5,6-tetrafluoro-
Anthranilic acid, 3,4,5,6-tetrafluoro-
2-Amino-3,4,5,6-tetrafluorobenzoic acid
Tetrafluoroanthranilic acid
Identifiers:
SMILES:
Nc1c(F)c(F)c(F)c(F)c1C(=O)O
InChI:
InChI=1S/C7H3F4NO2/c8-2-1(7(13)14)6(12)5(11)4(10)3(2)9/h12H2,(H,13,14)
Key Properties
Melting Point
141-142 °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 | 209.10 g/mol | CAS Common Chemistry |
| 209.09799999999998 g/mol | RDKit | |
| 209.009991216 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C(F)=C(F)C(F)=C(F)C1N | CAS Common Chemistry |
| InChI | InChI=1S/C7H3F4NO2/c8-2-1(7(13)14)6(12)5(11)4(10)3(2)9/h12H2,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=CNSGPAMLXMBLNA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 141-142 °C | CAS Common Chemistry |
| Name | 2-Amino-3,4,5,6-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 |
| LogP | 1.5234 | RDKit |
| Molar Refractivity | 37.6457 | RDKit |
