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Molecule
4-Trifluoromethylbenzoic Acid Sodium Salt
CAS: 25832-58-0 · C8H5F3NaO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 25832-58-0
- Molecular Formula
- C8H5F3NaO2
- Molecular Mass
- 213.11 g/mol
Identifiers
CAS Registry Number
25832-58-0
SMILES
O=C(O)c1ccc(C(F)(F)F)cc1.[Na]
InChI Key
OUQJNNNNEGBRCB-UHFFFAOYSA-N
InChI
InChI=1S/C8H5F3O2.Na/c9-8(10,11)6-3-1-5(2-4-6)7(12)13;/h1-4H,(H,12,13);
Names and Synonyms
- 4-Trifluoromethylbenzoic Acid Sodium Salt Synonym
- Benzoic acid, 4-(trifluoromethyl)-, sodium salt (1:1) Synonym
- p-Toluic acid, α,α,α-trifluoro-, sodium salt Synonym
- Benzoic acid, 4-(trifluoromethyl)-, sodium salt Synonym
- Sodium 4-(trifluoromethyl)benzoate Synonym
- Sodium α,α,α-trifluoro-p-toluate Synonym
- 4-Trifluoromethylbenzoic acid sodium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 213.11 g/mol | CAS Common Chemistry |
| 213.10999999999999 g/mol | RDKit | |
| 214.118 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(O)C1=CC=C(C=C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H5F3O2.Na/c9-8(10,11)6-3-1-5(2-4-6)7(12)13;/h1-4H,(H,12,13); | CAS Common Chemistry |
| InChI Key | InChIKey=OUQJNNNNEGBRCB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Trifluoromethylbenzoic acid sodium salt | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 2.0228 | RDKit |
| 2.16 | chempirical lib | |
| Molar Refractivity | 44.157300000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 213.01393334 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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.
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MW = 213.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H5F3NaO2.
