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

C7H2F3NaO2CAS 402955-41-3198.08 g/mol

Open in Covalent MOL file
O−OFFFNa+
Aryl halideCarboxylic 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 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
1

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
402955-41-3
SMILES
[O-]C(=O)c1ccc(F)c(F)c1F.[Na+]
InChI

The InChI we hold for this record describes the parent acid and the metal separately rather than the salt above, so it is not shown here.

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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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

2,3,4-Trifluorobenzoic acid61079-72-9Free acid

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-Trifluorobenzoyl chloride157373-08-551 % similar 2,3,4-Trifluorobenzamide207919-09-351 % similar 1-(2,3,4-Trifluorophenyl)ethan-1-one243448-15-951 % similar Sodium p-fluorobenzoate499-90-144 % similar 1,2,3,4-Tetrafluorobenzene551-62-243 % similar Sodium gentisate4955-90-243 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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