chempirical

Methyl 4-fluoro-3-nitrobenzoate

C8H6FNO4CAS 329-59-9199.14 g/mol

Open in Covalent MOL file
OOFN+OO−
Aryl halideEsterNitro

Properties

Molecular formula
C8H6FNO4
Molar mass
199.14 g/mol
Exact mass
199.0281 Da
Melting point
55–58 °C
Boiling point
116–119 °C (at 1 Torr)
logP
1.52Crippen estimate
Polar surface area
69.4 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
2

Identifiers

CAS number
329-59-9
SMILES
COC(=O)c1ccc(F)c([N+](=O)[O-])c1
InChIKey
CNJJSTPBUHAEFH-UHFFFAOYSA-N
InChI
InChI=1S/C8H6FNO4/c1-14-8(11)5-2-3-6(9)7(4-5)10(12)13/h2-4H,1H3

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Names and synonyms

3 names
  • Benzoic acid, 4-fluoro-3-nitro-, methyl ester
  • 4-Fluoro-3-nitrobenzoic acid methyl ester
  • 3-Nitro-4-fluorobenzoic acid methyl ester

Work with Methyl 4-fluoro-3-nitrobenzoate

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

Dimethyl nitroterephthalate5292-45-571 % similar Ethyl 4-fluoro-3-nitrobenzoate367-80-670 % similar Methyl 3-nitro-4-methylbenzoate7356-11-869 % similar Methyl 4-amino-3-nitrobenzoate3987-92-667 % similar Methyl 4-hydroxy-3-nitrobenzoate99-42-367 % similar Methyl 3-methyl-4-nitrobenzoate24078-21-565 % similar Methyl 4-formyl-3-nitrobenzoate153813-69-564 % similar 1-(4-Fluoro-3-nitrophenyl)ethanone400-93-164 % similar

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

Same formula

Methyl 4-fluoro-2-nitrobenzoate151504-81-3 Methyl 3-fluoro-4-nitrobenzoate185629-31-6 Methyl 5-fluoro-2-nitrobenzoate393-85-1 5-Fluoro-2-methyl-3-nitrobenzoic acid850462-64-5 2-Fluoro-3-nitrobenzoic acid methyl ester946126-94-9

Elsewhere

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