2,2,2-Trifluoro-1-(3-nitrophenyl)ethanone

C8H4F3NO3CAS 657-15-8219.12 g/mol

Open in Covalent MOL file
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Alkyl halideKetoneNitro

Properties

Molecular formula
C8H4F3NO3
Molar mass
219.12 g/mol
Exact mass
219.0143 Da
Melting point
58–59 °C
logP
2.34Crippen estimate
Polar surface area
60.2 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 28 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
657-15-8
SMILES
O=C(c1cccc([N+](=O)[O-])c1)C(F)(F)F
InChIKey
QADCNGZPRUSTJL-UHFFFAOYSA-N
InChI
InChI=1S/C8H4F3NO3/c9-8(10,11)7(13)5-2-1-3-6(4-5)12(14)15/h1-4H

Weigh it out

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Names and synonyms

7 names
  • Ethanone, 2,2,2-trifluoro-1-(3-nitrophenyl)-
  • Acetophenone, 2,2,2-trifluoro-3′-nitro-
  • m-Nitro-α,α,α-trifluoroacetophenone
  • 3′-Nitro-2,2,2-trifluoroacetophenone
  • 3-Nitrotrifluoroacetophenone
  • 1-(3-Nitrophenyl)-2,2,2-trifluoro-ethanone
  • 2,2,2-Trifluoro-1-(3-nitrophenyl)ethan-1-one

Work with 2,2,2-Trifluoro-1-(3-nitrophenyl)ethanone

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

3,3′-Dinitrobenzophenone21222-05-962 % similar 3-Nitrobenzoyl bromide13277-62-859 % similar 3′-Nitroacetophenone121-89-157 % similar 3-Nitrobenzoyl chloride121-90-457 % similar 3-Nitrobenzoic acid121-92-657 % similar 3-Nitrobenzophenone2243-80-357 % similar 3,4'-Dinitrobenzophenone1469-74-556 % similar 2,2,2,3′-Tetrafluoroacetophenone708-64-555 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Nitro-4-(trifluoromethyl)benzaldehyde109466-87-7

Elsewhere

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