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Molecule
Benzoic Acid, 3-(Trifluoromethyl)-, Sodium Salt (1:1)
CAS: 69226-41-1 · C8H5F3NaO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 69226-41-1
- Molecular Formula
- C8H5F3NaO2
- Molecular Mass
- 213.11 g/mol
Identifiers
CAS Registry Number
69226-41-1
SMILES
O=C(O)c1cccc(C(F)(F)F)c1.[Na]
InChI Key
XGJBRIYCQDWDHD-UHFFFAOYSA-N
InChI
InChI=1S/C8H5F3O2.Na/c9-8(10,11)6-3-1-2-5(4-6)7(12)13;/h1-4H,(H,12,13);
Names and Synonyms
- Benzoic Acid, 3-(Trifluoromethyl)-, Sodium Salt (1:1) Systematic Name
- Benzoic acid, 3-(trifluoromethyl)-, sodium salt (1:1) Synonym
- Benzoic acid, 3-(trifluoromethyl)-, sodium salt Synonym
- Sodium 3-trifluoromethylbenzoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 213.11 g/mol | CAS Common Chemistry |
| 213.10999999999996 g/mol | RDKit | |
| 214.118 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(O)C1=CC=CC(=C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H5F3O2.Na/c9-8(10,11)6-3-1-2-5(4-6)7(12)13;/h1-4H,(H,12,13); | CAS Common Chemistry |
| InChI Key | InChIKey=XGJBRIYCQDWDHD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzoic acid, 3-(trifluoromethyl)-, sodium salt (1:1) | 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 | 2.0227999999999997 | RDKit |
| 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...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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40
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 = 213.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H5F3NaO2.
