Methyl 3-fluoro-4-nitrobenzoate

C₈H₆FNO₄CAS 185629-31-6199.14 g/mol

Open in Covalent MOL file

Aryl halide Ester Nitro

Properties

Molecular formula: C₈H₆FNO₄
Molar mass: 199.14 g/mol
Exact mass: 199.0281 Da
logP: 1.52Crippen estimate
Polar surface area: 69.4 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 2

Identifiers

CAS number

185629-31-6

SMILES

COC(=O)c1ccc([N+](=O)[O-])c(F)c1

InChIKey

FKMZNQQOPCCUTD-UHFFFAOYSA-N

InChI

InChI=1S/C8H6FNO4/c1-14-8(11)5-2-3-7(10(12)13)6(9)4-5/h2-4H,1H3

Weigh it out

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Names and synonyms

2 names

Benzoic acid, 3-fluoro-4-nitro-, methyl ester
3-Fluoro-4-nitrobenzoic acid methyl ester

Work with Methyl 3-fluoro-4-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 3-methyl-4-nitrobenzoate24078-21-569 % similar Dimethyl nitroterephthalate5292-45-567 % similar Methyl 3-nitro-4-methylbenzoate7356-11-865 % similar Methyl 4-amino-3-nitrobenzoate3987-92-664 % similar Methyl 4-hydroxy-3-nitrobenzoate99-42-364 % similar Methyl 3,4-difluorobenzoate369-25-562 % similar Methyl 4-formyl-3-nitrobenzoate153813-69-561 % similar 3-Fluoro-4-nitrobenzoic acid403-21-460 % similar

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

Same formula

Methyl 4-fluoro-2-nitrobenzoate151504-81-3 Methyl 4-fluoro-3-nitrobenzoate329-59-9 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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