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2,3,4,5-Tetrafluorobenzoic Acid
CAS: 1201-31-6 | C7H2F4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1201-31-6
Molecular Formula:
C7H2F4O2
Molecular Mass:
194.08 g/mol
Names and Synonyms:
2,3,4,5-Tetrafluorobenzoic Acid
Benzoic acid, 2,3,4,5-tetrafluoro-
2,3,4,5-Tetrafluorobenzoic acid
3,4,5,6-Tetrafluorobenzoic acid
NSC 168728
Identifiers:
SMILES:
O=C(O)c1cc(F)c(F)c(F)c1F
InChI:
InChI=1S/C7H2F4O2/c8-3-1-2(7(12)13)4(9)6(11)5(3)10/h1H,(H,12,13)
Key Properties
Boiling Point
135-137 °C @ Press: 23 Torr
CAS Common Chemistry
Melting Point
86 °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 | 194.08 g/mol | CAS Common Chemistry |
| 194.08299999999997 g/mol | RDKit | |
| 193.999092184 g/mol | RDKit | |
| Boiling Point | 135-137 °C @ Press: 23 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1=CC(F)=C(F)C(F)=C1F | CAS Common Chemistry |
| InChI | InChI=1S/C7H2F4O2/c8-3-1-2(7(12)13)4(9)6(11)5(3)10/h1H,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=SFKRXQKJTIYUAG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 86 °C | CAS Common Chemistry |
| Name | 2,3,4,5-Tetrafluorobenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.9412 | RDKit |
| Molar Refractivity | 33.23330000000001 | RDKit |
