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2,4,5-Trifluorobenzoic Acid
CAS: 446-17-3 | C7H3F3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
446-17-3
Molecular Formula:
C7H3F3O2
Molecular Mass:
176.09 g/mol
Names and Synonyms:
2,4,5-Trifluorobenzoic Acid
Benzoic acid, 2,4,5-trifluoro-
2,4,5-Trifluorobenzoic acid
Identifiers:
SMILES:
O=C(O)c1cc(F)c(F)cc1F
InChI:
InChI=1S/C7H3F3O2/c8-4-2-6(10)5(9)1-3(4)7(11)12/h1-2H,(H,11,12)
Key Properties
Melting Point
100 °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 | 176.09 g/mol | CAS Common Chemistry |
| 176.093 g/mol | RDKit | |
| 176.008513996 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC(F)=C(F)C=C1F | CAS Common Chemistry |
| InChI | InChI=1S/C7H3F3O2/c8-4-2-6(10)5(9)1-3(4)7(11)12/h1-2H,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=AKAMNXFLKYKFOJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 100 °C | CAS Common Chemistry |
| Name | 2,4,5-Trifluorobenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 1.8021000000000003 | RDKit |
| Molar Refractivity | 33.27530000000001 | RDKit |
