chempirical

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

C8H3F4NaO2CAS 1701446-41-4230.09 g/mol

Open in Covalent MOL file
O−OFFFFNa+
Alkyl halideAryl halideCarboxylic acid

Properties

Molecular formula
C8H3F4NaO2
Molar mass
230.09 g/mol
Exact mass
229.9967 Da
logP
2.16Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
1

Identifiers

CAS number
1701446-41-4
SMILES
[O-]C(=O)c1cccc(C(F)(F)F)c1F.[Na+]
InChIKey
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);

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Work with Benzoic acid, 2-fluoro-3-(trifluoromethyl)-, 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

2-Fluoro-3-(trifluoromethyl)benzoic acid115029-22-657 % similar 2-Fluoro-3-(trifluoromethyl)benzoyl chloride208173-19-757 % similar 1-[2-Fluoro-3-(trifluoromethyl)phenyl]-1-propanone207986-23-057 % similar Benzoic acid, 2,3,4-trifluoro-, sodium salt (1:1)402955-41-353 % similar Sodium o-fluorobenzoate490-97-151 % similar Sodium 3-trifluoromethylbenzoate69226-41-149 % similar 4-Trifluoromethylbenzoic acid sodium salt25832-58-046 % similar 1,2-Difluoro-3-(trifluoromethyl)benzene64248-59-545 % similar

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

Elsewhere

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