Methyl 2,6-difluoro-3-nitrobenzoate

C8H5F2NO4CAS 84832-01-9217.13 g/mol

Open in Covalent MOL file
OOFN+OO−F
Aryl halideEsterNitro

Properties

Molecular formula
C8H5F2NO4
Molar mass
217.13 g/mol
Exact mass
217.0187 Da
logP
1.66Crippen estimate
Polar surface area
69.4 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

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

Precautionary statements

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364

Identifiers

CAS number
84832-01-9
SMILES
COC(=O)C1=C(C=CC(=C1F)[N+](=O)[O-])F
InChIKey
CIHHBTMZOLRCRL-UHFFFAOYSA-N
InChI
InChI=1S/C8H5F2NO4/c1-15-8(12)6-4(9)2-3-5(7(6)10)11(13)14/h2-3H,1H3

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Work with Methyl 2,6-difluoro-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 3-fluoro-4-nitrobenzoate185629-31-662 % similar Methyl 4-fluoro-3-nitrobenzoate329-59-962 % similar 2-Fluoro-3-nitrobenzoic acid methyl ester946126-94-962 % similar 2,6-Difluoro-3-nitrobenzoic acid83141-10-061 % similar Methyl 2-fluoro-5-nitrobenzoate2965-22-255 % similar 5-Fluoro-2-nitrobenzoic acid methyl ester393-85-155 % similar 1,2,3-Trifluoro-4-nitrobenzene771-69-755 % similar Dimethyl 3-nitrophthalate13365-26-954 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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