3-Nitrophenacyl bromide

C8H6BrNO3CAS 2227-64-7244.04 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
96 °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 48 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, P501

Identifiers

CAS number
2227-64-7
SMILES
O=C(CBr)c1cccc([N+](=O)[O-])c1
InChIKey
GZHPNIQBPGUSSX-UHFFFAOYSA-N
InChI
InChI=1S/C8H6BrNO3/c9-5-8(11)6-2-1-3-7(4-6)10(12)13/h1-4H,5H2

Weigh it out

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

Names and synonyms

16 names · show all
  • Ethanone, 2-bromo-1-(3-nitrophenyl)-
  • Acetophenone, 2-bromo-3′-nitro-
  • 2-Bromo-1-(3-nitrophenyl)ethanone
  • α-Bromo-3′-nitroacetophenone
  • α-Bromo-m-nitroacetophenone
  • ω-Bromo-m-nitroacetophenone
  • m-Nitrophenacyl bromide
  • 2-Bromo-m-nitroacetophenone
  • Bromomethyl m-nitrophenyl ketone
  • 2-Bromo-3′-nitroacetophenone
  • α-Bromo-3-nitroacetophenone
  • NSC 69855
  • 1-(3-Nitrophenyl)-2-bromoethanone
  • Bromomethyl 3-nitrophenyl ketone
  • 1-Nitro-3-(bromoacetyl)benzene
  • 2-Bromo-1-(3-nitrophenyl)ethan-1-one

Work with 3-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

3′-Nitropropiophenone17408-16-169 % similar 3'-Nitrobutyrophenone50766-86-466 % similar 3-Nitrophenacylamine hydrochloride36765-84-164 % similar 3-Nitrobenzoyl bromide13277-62-863 % similar 3,3′-Dinitrobenzophenone21222-05-962 % similar Sodium m-nitrobenzoate827-95-259 % similar 3′-Nitroacetophenone121-89-157 % similar 3-Nitrobenzoyl chloride121-90-457 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1-(4-Bromo-3-nitrophenyl)ethanone18640-58-9 2-Bromo-2'-nitroacetophenone6851-99-6 4-Nitrophenacyl bromide99-81-0

Elsewhere

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