Methyl 2-nitro-4-(trifluoromethyl)benzoate

C₉H₆F₃NO₄CAS 228418-45-9249.15 g/mol

Open in Covalent MOL file

Alkyl halide Ester Nitro

Properties

Molecular formula: C₉H₆F₃NO₄
Molar mass: 249.15 g/mol
Exact mass: 249.0249 Da
logP: 2.40Crippen estimate
Polar surface area: 69.4 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 2

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

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

Precautionary statements

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

Identifiers

CAS number

228418-45-9

SMILES

COC(=O)C1=C(C=C(C=C1)C(F)(F)F)[N+](=O)[O-]

InChIKey

WYTRZKAYPKZGCN-UHFFFAOYSA-N

InChI

InChI=1S/C9H6F3NO4/c1-17-8(14)6-3-2-5(9(10,11)12)4-7(6)13(15)16/h2-4H,1H3

Weigh it out

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

Work with Methyl 2-nitro-4-(trifluoromethyl)benzoate

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 4-fluoro-2-nitrobenzoate151504-81-368 % similar Dimethyl nitroterephthalate5292-45-566 % similar 2-Nitro-4-trifluoromethylbenzoic acid320-94-563 % similar 2-Nitro-4-chlorobenzoic acid methyl ester42087-80-963 % similar Methyl 2-amino-4-(trifluoromethyl)benzoate61500-87-660 % similar Methyl hydrogen 2-nitroterephthalate35092-89-859 % similar Methyl 2-nitrobenzoate606-27-959 % similar 2-Nitro-4-trifluoromethylanisole394-25-259 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

(2-Nitro-4-trifluorobenzyl)acetic acid1735-91-7

Elsewhere

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