Back to Search
Benzoic Acid, 3-(Trifluoromethyl)-, Sodium Salt (1:1)
CAS: 69226-41-1 | C8H5F3NaO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
69226-41-1
Molecular Formula:
C8H5F3NaO2
Molecular Mass:
213.11 g/mol
Names and Synonyms:
Benzoic Acid, 3-(Trifluoromethyl)-, Sodium Salt (1:1)
Benzoic acid, 3-(trifluoromethyl)-, sodium salt (1:1)
Benzoic acid, 3-(trifluoromethyl)-, sodium salt
Sodium 3-trifluoromethylbenzoate
Identifiers:
SMILES:
O=C(O)c1cccc(C(F)(F)F)c1.[Na]
InChI:
InChI=1S/C8H5F3O2.Na/c9-8(10,11)6-3-1-2-5(4-6)7(12)13;/h1-4H,(H,12,13);
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 | 213.11 g/mol | CAS Common Chemistry |
| 213.10999999999996 g/mol | RDKit | |
| 213.01393334 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 44.157300000000006 | RDKit |
