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Benzoic Acid, 2-Fluoro-3-(Trifluoromethyl)-, Sodium Salt (1:1)
CAS: 1701446-41-4 | C8H4F4NaO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1701446-41-4
Molecular Formula:
C8H4F4NaO2
Molecular Mass:
231.10 g/mol
Names and Synonyms:
Benzoic Acid, 2-Fluoro-3-(Trifluoromethyl)-, Sodium Salt (1:1)
Benzoic acid, 2-fluoro-3-(trifluoromethyl)-, sodium salt (1:1)
Identifiers:
SMILES:
O=C(O)c1cccc(C(F)(F)F)c1F.[Na]
InChI:
InChI=1S/C8H4F4O2.Na/c9-6-4(7(13)14)2-1-3-5(6)8(10,11)12;/h1-3H,(H,13,14);
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 | 231.10 g/mol | CAS Common Chemistry |
| 231.09999999999994 g/mol | RDKit | |
| 231.004511528 g/mol | RDKit | |
| Canonical SMILES | [Na].O=C(O)C1=CC=CC(=C1F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H4F4O2.Na/c9-6-4(7(13)14)2-1-3-5(6)8(10,11)12;/h1-3H,(H,13,14); | CAS Common Chemistry |
| InChI Key | InChIKey=SRVDWZJBXFSLOC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzoic acid, 2-fluoro-3-(trifluoromethyl)-, sodium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 2.1619 | RDKit |
| Molar Refractivity | 44.115300000000005 | RDKit |
