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

Hazards

Warning

H302 Harmful if swallowed50% of notifiers
H315 Causes skin irritation75% of notifiers
H319 Causes serious eye irritation75% of notifiers
H335 May cause respiratory irritation75% of notifiers

Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

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

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

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 Methyl 3-methoxy-4-nitrobenzoate5081-37-867 % similar Methyl 3-hydroxy-4-nitrobenzoate713-52-067 % similar Dimethyl nitroterephthalate5292-45-567 % similar Methyl 4-chloro-3-nitrobenzoate14719-83-665 % similar Methyl 4-bromo-3-nitrobenzoate2363-16-865 % similar Methyl 3-nitro-4-methylbenzoate7356-11-865 % similar Methyl 3-formyl-4-nitrobenzoate 97148625-35-864 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Methyl 4-fluoro-2-nitrobenzoate151504-81-3 (4-Fluoro-3-nitrophenyl)acetic acid192508-36-4 2-(5-Fluoro-2-nitrophenyl)acetic acid29640-98-0 Methyl 2-fluoro-5-nitrobenzoate2965-22-2 Methyl 4-fluoro-3-nitrobenzoate329-59-9 5-Fluoro-2-nitrobenzoic acid methyl ester393-85-1 5-Fluoro-2-methyl-3-nitrobenzoic acid850462-64-5 2-Fluoro-3-nitrobenzoic acid methyl ester946126-94-9

Elsewhere

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