chempirical

Sodium 3-trifluoromethylbenzoate

C8H4F3NaO2CAS 69226-41-1212.10 g/mol

Open in Covalent MOL file
O−OFFFNa+
Alkyl halideCarboxylic acid

Properties

Molecular formula
C8H4F3NaO2
Molar mass
212.10 g/mol
Exact mass
212.0061 Da
logP
2.02Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
1

Identifiers

CAS number
69226-41-1
SMILES
[O-]C(=O)c1cccc(C(F)(F)F)c1.[Na+]
InChIKey
XGJBRIYCQDWDHD-UHFFFAOYSA-N
InChI
InChI=1S/C8H5F3O2.Na/c9-8(10,11)6-3-1-2-5(4-6)7(12)13;/h1-4H,(H,12,13);

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Names and synonyms

2 names
  • Benzoic acid, 3-(trifluoromethyl)-, sodium salt (1:1)
  • Benzoic acid, 3-(trifluoromethyl)-, sodium salt

Work with Sodium 3-trifluoromethylbenzoate

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 m-fluorobenzoate499-57-061 % similar 3-(Trifluoromethyl)benzoyl fluoride328-99-457 % similar 3-(Trifluoromethyl)benzoyl chloride2251-65-255 % similar 3′-(Trifluoromethyl)acetophenone349-76-855 % similar 3-(Trifluoromethyl)benzoic acid454-92-255 % similar 3-(Trifluoromethyl)benzophenone728-81-455 % similar 2-Bromo-1-[3-(trifluoromethyl)phenyl]ethanone2003-10-355 % similar Sodium M-nitrobenzoate827-95-254 % similar

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

Same formula

4-Trifluoromethylbenzoic acid sodium salt25832-58-0

Elsewhere

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