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Molecule
Benzoic Acid, 2,3,4-Trifluoro-, Sodium Salt (1:1)
CAS: 402955-41-3 · C7H3F3NaO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 402955-41-3
- Molecular Formula
- C7H3F3NaO2
- Molecular Mass
- 199.08 g/mol
Identifiers
CAS Registry Number
402955-41-3
SMILES
O=C(O)c1ccc(F)c(F)c1F.[Na]
InChI Key
OJBDIKGZALQKST-UHFFFAOYSA-N
InChI
InChI=1S/C7H3F3O2.Na/c8-4-2-1-3(7(11)12)5(9)6(4)10;/h1-2H,(H,11,12);
Names and Synonyms
- Benzoic Acid, 2,3,4-Trifluoro-, Sodium Salt (1:1) Synonym
- Benzoic acid, 2,3,4-trifluoro-, sodium salt (1:1) Synonym
- Benzoic acid, 2,3,4-trifluoro-, sodium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 199.08 g/mol | CAS Common Chemistry |
| 199.08299999999997 g/mol | RDKit | |
| 199.083 g/mol | RDKit | |
| 200.091 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(O)C1=CC=C(F)C(F)=C1F | CAS Common Chemistry |
| InChI | InChI=1S/C7H3F3O2.Na/c8-4-2-1-3(7(11)12)5(9)6(4)10;/h1-2H,(H,11,12); | CAS Common Chemistry |
| InChI Key | InChIKey=OJBDIKGZALQKST-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzoic acid, 2,3,4-trifluoro-, sodium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 1.4213000000000002 | RDKit |
| 1.4213 | RDKit | |
| Molar Refractivity | 39.029300000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 198.998283276 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 199.08 g/mol. Edit any field — others recompute live.
