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Molecule
Benzoic Acid, 2-Fluoro-3-(Trifluoromethyl)-, Sodium Salt (1:1)
CAS: 1701446-41-4 · C8H4F4NaO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1701446-41-4
- Molecular Formula
- C8H4F4NaO2
- Molecular Mass
- 231.10 g/mol
Identifiers
CAS Registry Number
1701446-41-4
SMILES
O=C(O)c1cccc(C(F)(F)F)c1F.[Na]
InChI Key
SRVDWZJBXFSLOC-UHFFFAOYSA-N
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);
Names and Synonyms
- Benzoic Acid, 2-Fluoro-3-(Trifluoromethyl)-, Sodium Salt (1:1) Systematic Name
- Benzoic acid, 2-fluoro-3-(trifluoromethyl)-, sodium salt (1:1) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 231.10 g/mol | CAS Common Chemistry |
| 231.09999999999994 g/mol | RDKit | |
| 231.1 g/mol | RDKit | |
| 232.108 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 231.004511528 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 231.10 g/mol. Edit any field — others recompute live.
