Benzoic acid, 2,3,4-trifluoro-, sodium salt (1:1)

C₇H₂F₃NaO₂CAS 402955-41-3198.08 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid

Properties

Molecular formula: C₇H₂F₃NaO₂
Molar mass: 198.08 g/mol
Exact mass: 197.9905 Da
logP: 1.42Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 1

Identifiers

CAS number

402955-41-3

SMILES

[O-]C(=O)c1ccc(F)c(F)c1F.[Na+]

InChIKey

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);

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Names and synonyms

1 names

Benzoic acid, 2,3,4-trifluoro-, sodium salt

Work with Benzoic acid, 2,3,4-trifluoro-, sodium salt (1:1)

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Sodium o-fluorobenzoate490-97-159 % similar Benzoic acid, 2-fluoro-3-(trifluoromethyl)-, sodium salt (1:1)1701446-41-453 % similar 2,3,4-Trifluorobenzoic acid61079-72-951 % similar Sodium p-fluorobenzoate499-90-144 % similar 1,2,3,4-Tetrafluorobenzene551-62-243 % similar Sodium gentisate4955-90-243 % similar Sodium salicylate54-21-742 % similar Sodium m-fluorobenzoate499-57-041 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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