3,4,5-Trifluoronitrobenzene

C₆H₂F₃NO₂CAS 66684-58-0177.08 g/mol

Open in Covalent MOL file

Aryl halide Nitro

Properties

Molecular formula: C₆H₂F₃NO₂
Molar mass: 177.08 g/mol
Exact mass: 177.0038 Da
logP: 2.01Crippen estimate
Polar surface area: 43.1 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Danger

H300 Fatal if swallowed84.8% of notifiers
H302 Harmful if swallowed13% of notifiers
H312 Harmful in contact with skin13% of notifiers
H315 Causes skin irritation13% of notifiers
H319 Causes serious eye irritation13% of notifiers
H332 Harmful if inhaled10.9% of notifiers

Aggregated from 46 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, P405, P501

Identifiers

CAS number

66684-58-0

SMILES

O=[N+]([O-])c1cc(F)c(F)c(F)c1

InChIKey

PTTUMBGORBMNBN-UHFFFAOYSA-N

InChI

InChI=1S/C6H2F3NO2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H

Weigh it out

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

Names and synonyms

4 names

Benzene, 1,2,3-trifluoro-5-nitro-
1,2,3-Trifluoro-5-nitrobenzene
3,4,5-Trifluoro-1-nitrobenzene
5-Nitro-1,2,3-trifluorobenzene

Work with 3,4,5-Trifluoronitrobenzene

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

1-Chloro-2,3-difluoro-5-nitrobenzene53780-44-273 % similar 1,2,4,5-Tetrafluoro-3-nitrobenzene6257-03-064 % similar 3,4-Difluoronitrobenzene369-34-662 % similar 1,3-Dichloro-2-fluoro-5-nitrobenzene3107-19-560 % similar 1,2,3,5-Tetrafluoro-4-nitrobenzene314-41-060 % similar 1,2,3,4-Tetrafluoro-5-nitrobenzene5580-79-060 % similar 1,3,5-Trinitrobenzene99-35-458 % similar 1,3-Difluoro-5-nitrobenzene2265-94-357 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1,2,4-Trifluoro-5-nitrobenzene2105-61-5 1,3,5-Trifluoro-2-nitrobenzene315-14-0 1,2,3-Trifluoro-4-nitrobenzene771-69-7

Elsewhere

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