chempirical

2-Bromo-1-[3-nitro-4-(phenylmethoxy)phenyl]ethanone

C15H12BrNO4CAS 43229-01-2350.17 g/mol

Open in Covalent MOL file
OBrON+OO−
Alkyl halideEtherKetoneNitro

Properties

Molecular formula
C15H12BrNO4
Molar mass
350.17 g/mol
Exact mass
348.9950 Da
Melting point
135–137 °C
logP
3.75Crippen estimate
Polar surface area
69.4 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
6

Identifiers

CAS number
43229-01-2
SMILES
O=C(CBr)c1ccc(OCc2ccccc2)c([N+](=O)[O-])c1
InChIKey
PBAAKBQGBSUCTG-UHFFFAOYSA-N
InChI
InChI=1S/C15H12BrNO4/c16-9-14(18)12-6-7-15(13(8-12)17(19)20)21-10-11-4-2-1-3-5-11/h1-8H,9-10H2

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Names and synonyms

7 names
  • Ethanone, 2-bromo-1-[3-nitro-4-(phenylmethoxy)phenyl]-
  • 4′-(Benzyloxy)-2-bromo-3′-nitroacetophenone
  • 2-Bromo-4′-Benzyloxy-3′-nitroacetophenone
  • 2-Bromo-1-(3-nitro-4-benzyloxyphenyl)ethanone
  • 1-(Benzyloxy)-2-nitro-4-(2-bromoacetyl)benzene
  • 4′-Benzyloxy-3′-nitro-2-bromoacetophenone
  • 1-(4-(Benzyloxy)-3-nitrophenyl)-2-bromoethanone

Work with 2-Bromo-1-[3-nitro-4-(phenylmethoxy)phenyl]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

1-[3-Nitro-4-(phenylmethoxy)phenyl]ethanone14347-05-871 % similar 2-[3-Nitro-4-(phenylmethoxy)phenyl]oxirane51582-41-357 % similar 1-[4-[(4-Fluorophenyl)methoxy]-3-nitrophenyl]ethanone175136-24-055 % similar 3-Nitrophenacyl bromide2227-64-753 % similar 4-Nitrophenacyl bromide99-81-051 % similar 1-(1,3-Benzodioxol-5-yl)-2-bromoethanone40288-65-148 % similar 1,1′-[1,2-Ethanediylbis(oxy)]bis[2-nitrobenzene]51661-19-945 % similar 2-(Bromoacetyl)naphthalene613-54-744 % similar

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

Elsewhere

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