chempirical

P-Nitroacetophenone

C8H7NO3CAS 100-19-6165.15 g/mol

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KetoneNitro

Properties

Molecular formula
C8H7NO3
Molar mass
165.15 g/mol
Exact mass
165.0426 Da
Melting point
81.8 °C
Boiling point
165 °C
logP
1.80Crippen estimate
Polar surface area
60.2 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 8 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
100-19-6
SMILES
CC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey
YQYGPGKTNQNXMH-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NO3/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-5H,1H3

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Names and synonyms

15 names · show all
  • Ethanone, 1-(4-nitrophenyl)-
  • Acetophenone, 4′-nitro-
  • Acetophenone, p-nitro-
  • 1-(4-Nitrophenyl)ethanone
  • p-Nitrophenyl methyl ketone
  • 4′-Nitroacetophenone
  • p-Acetylnitrobenzene
  • Methyl p-nitrophenyl ketone
  • 4-Acetylnitrobenzene
  • 1-Acetyl-4-nitrobenzene
  • Methyl 4-nitrophenyl ketone
  • 4-Nitrophenyl methyl ketone
  • NSC 41590
  • 1-(4-Nitrophenyl)ethan-1-one
  • 4-Acetyl-1-nitrobenzene

Safety data sheets

One stored sheet lists this compound in section 3, matched by the CAS number 100-19-6. Each row opens the sheet with its composition and PDF.

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Work with P-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

4-Acetyl-4'-nitrodiphenyl ether75919-92-581 % similar 1-(3,5-Dinitrophenyl)ethanone14401-75-368 % similar 1-(4-Nitrophenyl)-1,2-propanedione6159-25-762 % similar 4-Nitrobenzamide619-80-759 % similar 1,4-Dinitrobenzene100-25-458 % similar 1,4-Diacetylbenzene1009-61-658 % similar 4-Nitrobenzoyl chloride122-04-358 % similar Bis(4-nitrophenyl)peroxyanhydride1712-84-158 % similar

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

Same formula

Methyl 6-formylpyridine-3-carboxylate10165-86-3 3′-Nitroacetophenone121-89-1 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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