chempirical

3′-Nitroacetophenone

C8H7NO3CAS 121-89-1165.15 g/mol

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KetoneNitro

Properties

Molecular formula
C8H7NO3
Molar mass
165.15 g/mol
Exact mass
165.0426 Da
Melting point
81 °C
Boiling point
202 °C
Water solubility
< 100 mg/L (20 °C)
logP
1.80Crippen estimate
Polar surface area
60.2 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
2

Hazards

Aggregated from 11 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P273, P501

Identifiers

CAS number
121-89-1
SMILES
CC(=O)c1cccc([N+](=O)[O-])c1
InChIKey
ARKIFHPFTHVKDT-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NO3/c1-6(10)7-3-2-4-8(5-7)9(11)12/h2-5H,1H3

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

Names and synonyms

13 names · show all
  • Ethanone, 1-(3-nitrophenyl)-
  • Acetophenone, 3′-nitro-
  • 1-(3-Nitrophenyl)ethanone
  • m-Nitroacetophenone
  • Methyl 3-nitrophenyl ketone
  • (3-Nitrophenyl) methyl ketone
  • m-Acetylnitrobenzene
  • 1-Acetyl-3-nitrobenzene
  • 3-Acetylnitrobenzene
  • NSC 5511
  • 1-(3-Nitrophenyl)-1-ethanone
  • 3-Nitrophenylethanone
  • Ethanone, 1-[3-(nitromethyl)phenyl]-

Reactions

Work with 3′-Nitroacetophenone

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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1-(3,5-Dinitrophenyl)ethanone14401-75-370 % similar 3,3′-Dinitrobenzophenone21222-05-968 % similar 3-Nitrobenzoyl bromide13277-62-864 % similar 3-Nitrobenzoyl chloride121-90-462 % similar 3-Nitrobenzoic acid121-92-662 % similar 3-Nitrobenzophenone2243-80-362 % similar 3′-Nitropropiophenone17408-16-162 % similar 2′-Chloro-5′-nitroacetophenone23082-50-062 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

P-Nitroacetophenone100-19-6 Methyl 6-formylpyridine-3-carboxylate10165-86-3 2-Methyl-5-nitrobenzaldehyde16634-91-6 5-Nitro-2,3-dihydro-1-benzofuran17403-47-3 3-Methyl-4-nitrobenzaldehyde18515-67-8 1,3-Benzodioxole-5-carboxaldehyde oxime2089-36-3 2-Amino-3-formylbenzoic acid27867-47-6 4-Methyl-3-nitrobenzaldehyde31680-07-6

Elsewhere

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