chempirical

Methyl 5-fluoro-2-methyl-3-nitrobenzoate

C9H8FNO4CAS 697739-03-0213.16 g/mol

Open in Covalent MOL file
OOFN+OO−
Aryl halideEsterNitro

Properties

Molecular formula
C9H8FNO4
Molar mass
213.16 g/mol
Exact mass
213.0437 Da
logP
1.83Crippen estimate
Polar surface area
69.4 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
2

Identifiers

CAS number
697739-03-0
SMILES
COC(=O)c1cc(F)cc([N+](=O)[O-])c1C
InChIKey
QOEAMLSLLJPIRF-UHFFFAOYSA-N
InChI
InChI=1S/C9H8FNO4/c1-5-7(9(12)15-2)3-6(10)4-8(5)11(13)14/h3-4H,1-2H3

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Names and synonyms

3 names
  • Benzoic acid, 5-fluoro-2-methyl-3-nitro-, methyl ester
  • 5-Fluoro-2-methyl-3-nitrobenzoic acid methyl ester
  • Methyl 2-methyl-5-fluoro-3-nitrobenzoate

Work with Methyl 5-fluoro-2-methyl-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

Methyl 5-bromo-2-methyl-3-nitrobenzoate220514-28-370 % similar Methyl 5-fluoro-2-nitrobenzoate393-85-170 % similar Methyl 4-fluoro-2-nitrobenzoate151504-81-367 % similar 5-Fluoro-2-methyl-3-nitrobenzoic acid850462-64-564 % similar 2-Fluoro-3-nitrobenzoic acid methyl ester946126-94-955 % similar Methyl 4-amino-2,3-difluoro-5-nitrobenzoate284030-58-655 % similar Methyl 2-nitrobenzoate606-27-955 % similar Methyl 3,4-dimethoxy-6-nitrobenzoate26791-93-554 % similar

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

Same formula

Ethyl 4-fluoro-3-nitrobenzoate367-80-6 1-(2-Fluoro-3-hydroxy-6-nitrophenyl)-2-propanone649736-31-2

Elsewhere

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