5-Fluoro-2-nitrobenzoic acid methyl ester

C₈H₆FNO₄CAS 393-85-1199.14 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

H315 Causes skin irritation25% of notifiers
H317 May cause an allergic skin reaction75% of notifiers
H319 Causes serious eye irritation25% of notifiers
H335 May cause respiratory irritation25% of notifiers
H412 Harmful to aquatic life with long lasting effects75% of notifiers

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

Precautionary statements

P261, P264, P264+P265, P271, P272, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

393-85-1

SMILES

COC(=O)c1cc(F)ccc1[N+](=O)[O-]

InChIKey

LCAUVFVOLNRVKG-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

5 names

Benzoic acid, 5-fluoro-2-nitro-, methyl ester
Methyl 5-fluoro-2-nitrobenzoate
3-Methoxycarbonyl-4-nitrofluorobenzene
5-Fluoro-2-nitro-benzoic acid methyl ester
2-Nitro-5-fluorobenzoic acid methyl ester

Work with 5-Fluoro-2-nitrobenzoic acid methyl ester

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-fluoro-2-methyl-3-nitrobenzoate697739-03-070 % similar Methyl 5-chloro-2-nitrobenzoate51282-49-667 % similar Methyl 5-bromo-2-nitrobenzoate883554-93-667 % similar Methyl 2-nitrobenzoate606-27-963 % similar 5-Fluoro-2-nitrobenzoic acid320-98-960 % similar Methyl 3,4-dimethoxy-6-nitrobenzoate26791-93-559 % similar Dimethyl nitroterephthalate5292-45-559 % similar 2-Nitro-4-chlorobenzoic acid methyl ester42087-80-957 % 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 (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-methyl-3-nitrobenzoic acid850462-64-5 2-Fluoro-3-nitrobenzoic acid methyl ester946126-94-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook