chempirical

Sodium m-fluorobenzoate

C7H4FNaO2CAS 499-57-0162.10 g/mol

Open in Covalent MOL file
O−OFNa+
Aryl halideCarboxylic acid

Properties

Molecular formula
C7H4FNaO2
Molar mass
162.10 g/mol
Exact mass
162.0093 Da
logP
1.14Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
1

Identifiers

CAS number
499-57-0
SMILES
[O-]C(=O)c1cccc(F)c1.[Na+]
InChIKey
UOCSABLTOZMILU-UHFFFAOYSA-N
InChI
InChI=1S/C7H5FO2.Na/c8-6-3-1-2-5(4-6)7(9)10;/h1-4H,(H,9,10);

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Names and synonyms

4 names
  • Benzoic acid, 3-fluoro-, sodium salt (1:1)
  • Benzoic acid, m-fluoro-, sodium salt
  • Benzoic acid, 3-fluoro-, sodium salt
  • Sodium 3-fluorobenzoate

Work with Sodium m-fluorobenzoate

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 3-trifluoromethylbenzoate69226-41-161 % similar Sodium benzoate532-32-160 % similar Sodium M-nitrobenzoate827-95-255 % similar 3,3′-Difluorobenzophenone345-70-055 % similar Sodium m-sulfobenzoate17625-03-554 % similar 3-Fluorobenzoyl chloride1711-07-550 % similar 3′-Fluoroacetophenone455-36-750 % similar 3-Fluorobenzoic acid455-38-950 % similar

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

Same formula

Sodium o-fluorobenzoate490-97-1 Sodium p-fluorobenzoate499-90-1

Elsewhere

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