4-Nitrophenacyl bromide

C8H6BrNO3CAS 99-81-0244.04 g/mol

Open in Covalent MOL file
OBrN+OO−
Alkyl halideKetoneNitro

Properties

Molecular formula
C8H6BrNO3
Molar mass
244.04 g/mol
Exact mass
242.9531 Da
Melting point
95–97 °C
logP
2.17Crippen estimate
Polar surface area
60.2 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
3

Hazards

Danger
Corrosive (GHS05)

Aggregated from 50 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, P501

Identifiers

CAS number
99-81-0
SMILES
O=C(CBr)c1ccc([N+](=O)[O-])cc1
InChIKey
MBUPVGIGAMCMBT-UHFFFAOYSA-N
InChI
InChI=1S/C8H6BrNO3/c9-5-8(11)6-1-3-7(4-2-6)10(12)13/h1-4H,5H2

Weigh it out

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Names and synonyms

19 names · show all
  • Ethanone, 2-bromo-1-(4-nitrophenyl)-
  • Acetophenone, 2-bromo-4′-nitro-
  • 2-Bromo-1-(4-nitrophenyl)ethanone
  • α-Bromo-4-nitroacetophenone
  • 4′-Nitro-2-bromoacetophenone
  • p-Nitrophenacyl bromide
  • p-Nitro-α-bromoacetophenone
  • α-Bromo-p-nitroacetophenone
  • 2-Bromo-p-nitroacetophenone
  • 2-Bromo-4′-nitroacetophenone
  • ω-Bromo-p-nitroacetophenone
  • Bromomethyl p-nitrophenyl ketone
  • ω-Bromo-4-nitroacetophenone
  • Bromomethyl 4-nitrophenyl ketone
  • 4-Nitro-α-bromoacetophenone
  • 2-Bromo-1-(4-nitrophenyl)ethan-1-one
  • NSC 9805
  • α-Bromo-4′-nitroacetophenone
  • 2-Bromo-4'-nitroacetophenone

Work with 4-Nitrophenacyl bromide

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

4-Nitrobenzoylacetonitrile3383-43-561 % similar α-Amino-p-nitroacetophenone hydrochloride5425-81-061 % similar 1,1′-[1,1′-Biphenyl]-4,4′-diylbis[2-bromoethanone]4072-67-756 % similar 4-Nitrobenzamide619-80-754 % similar Ethyl (4-nitrobenzoyl)acetate838-57-353 % similar 4-Bromophenacyl bromide99-73-053 % similar P-Nitroacetophenone100-19-653 % similar 4-Nitrobenzoyl chloride122-04-353 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1-(4-Bromo-3-nitrophenyl)ethanone18640-58-9 3-Nitrophenacyl bromide2227-64-7 2-Bromo-2'-nitroacetophenone6851-99-6

Elsewhere

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