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Molecule
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
Identifiers
CAS Registry Number
725-89-3
SMILES
O=C(O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChI Key
HVFQJWGYVXKLTE-UHFFFAOYSA-N
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)
Names and Synonyms
- 3,5-Bis(Trifluoromethyl)Benzoic Acid Synonym
- Benzoic acid, 3,5-bis(trifluoromethyl)- Synonym
- 3,5-Bis(trifluoromethyl)benzoic acid Synonym
- NSC 88282 Synonym
- 3,5-Di(trifluoromethyl)benzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 258.12 g/mol | CAS Common Chemistry |
| 258.11699999999996 g/mol | RDKit | |
| 258.117 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 |
| 3.4224 | RDKit | |
| 3.29 | chempirical lib | |
| Molar Refractivity | 43.405300000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 258.011548688 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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100
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 258.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H4F6O2.
