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3,5-Bis(Trifluoromethyl)Benzoic Acid
CAS: 725-89-3 | C9H4F6O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
725-89-3
Molecular Formula:
C9H4F6O2
Molecular Mass:
258.12 g/mol
Names and Synonyms:
3,5-Bis(Trifluoromethyl)Benzoic Acid
Benzoic acid, 3,5-bis(trifluoromethyl)-
3,5-Bis(trifluoromethyl)benzoic acid
NSC 88282
3,5-Di(trifluoromethyl)benzoic acid
Identifiers:
SMILES:
O=C(O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChI:
InChI=1S/C9H4F6O2/c10-8(11,12)5-1-4(7(16)17)2-6(3-5)9(13,14)15/h1-3H,(H,16,17)
Key Properties
Melting Point
142-143 °C (sublm)
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 | 258.12 g/mol | CAS Common Chemistry |
| 258.11699999999996 g/mol | RDKit | |
| 258.011548688 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=C(C=C(C1)C(F)(F)F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C9H4F6O2/c10-8(11,12)5-1-4(7(16)17)2-6(3-5)9(13,14)15/h1-3H,(H,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=HVFQJWGYVXKLTE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 142-143 °C (sublm) | CAS Common Chemistry |
| Name | 3,5-Bis(trifluoromethyl)benzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 17 | 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 | 3.4224000000000006 | RDKit |
| Molar Refractivity | 43.405300000000004 | RDKit |
