chempirical

3-Fluoro-4-nitrobenzoic acid

C7H4FNO4CAS 403-21-4185.11 g/mol

Open in Covalent MOL file
OHON+OO−F
Aryl halideCarboxylic acidNitro

Properties

Molecular formula
C7H4FNO4
Molar mass
185.11 g/mol
Exact mass
185.0124 Da
Melting point
174–175 °C
logP
1.43Crippen estimate
Polar surface area
80.4 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
2

Identifiers

CAS number
403-21-4
SMILES
O=C(O)c1ccc([N+](=O)[O-])c(F)c1
InChIKey
WVZBIQSKLXJFNX-UHFFFAOYSA-N
InChI
InChI=1S/C7H4FNO4/c8-5-3-4(7(10)11)1-2-6(5)9(12)13/h1-3H,(H,10,11)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

4 names
  • Benzoic acid, 3-fluoro-4-nitro-
  • NSC 25749
  • 4-Nitro-3-fluorobenzoic acid
  • 3-Fluoro-4-nitrobenzenecarboxylic acid

Work with 3-Fluoro-4-nitrobenzoic acid

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

3,4-Dinitrobenzoic acid528-45-072 % similar 3-Hydroxy-4-nitrobenzoic acid619-14-767 % similar 3-Bromo-4-nitrobenzoic acid101420-81-965 % similar 3-Methyl-4-nitrobenzoic acid3113-71-165 % similar Nitroterephthalic acid610-29-764 % similar 2,5-Difluoro-4-nitrobenzoic acid116465-48-663 % similar 4-Hydroxy-3-nitrobenzoic acid616-82-063 % similar 4-Chloro-3-nitrobenzoic acid96-99-163 % similar

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

Same formula

3-Fluoro-2-nitrobenzoic acid1000339-51-4 3-Fluoro-5-nitrobenzoic acid14027-75-9 5-Fluoro-2-nitrobenzoic acid320-98-9 2-Fluoro-6-nitrobenzoic acid385-02-4 4-Fluoro-2-nitrobenzoic acid394-01-4 2-Fluoro-4-nitrobenzoic acid403-24-7 4-Fluoro-3-nitrobenzoic acid453-71-4

Elsewhere

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