chempirical

4-Cyanophenacyl bromide

C9H6BrNOCAS 20099-89-2224.06 g/mol

Open in Covalent MOL file
NOBr
Alkyl halideKetoneNitrile

Properties

Molecular formula
C9H6BrNO
Molar mass
224.06 g/mol
Exact mass
222.9633 Da
Melting point
92–94 °C
logP
2.14Crippen estimate
Polar surface area
40.9 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

Identifiers

CAS number
20099-89-2
SMILES
N#Cc1ccc(C(=O)CBr)cc1
InChIKey
LJANCPRIUMHGJE-UHFFFAOYSA-N
InChI
InChI=1S/C9H6BrNO/c10-5-9(12)8-3-1-7(6-11)2-4-8/h1-4H,5H2

Weigh it out

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Names and synonyms

14 names · show all
  • Benzonitrile, 4-(2-bromoacetyl)-
  • Benzonitrile, p-(bromoacetyl)-
  • Benzonitrile, 4-(bromoacetyl)-
  • 4-(2-Bromoacetyl)benzonitrile
  • α-Bromo-4-cyanoacetophenone
  • p-Cyanophenacyl bromide
  • p-Cyano-α-bromoacetophenone
  • p-Cyano-ω-bromoacetophenone
  • 4-(Bromoacetyl)benzonitrile
  • 2-Bromo-4′-cyanoacetophenone
  • 2-Bromo-p-cyanoacetophenone
  • 4-(2′-Bromoacetyl)benzonitrile
  • NSC 157569
  • 2-Bromo-1-(4-cyanophenyl)ethanone

Work with 4-Cyanophenacyl 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

1,1′-[1,1′-Biphenyl]-4,4′-diylbis[2-bromoethanone]4072-67-760 % similar 1-[1,1′-Biphenyl]-4-yl-2-bromoethanone135-73-958 % similar 4-Bromophenacyl bromide99-73-056 % similar 2-Bromo-1-(4-hydroxyphenyl)ethanone2491-38-555 % similar 4-Fluorophenacyl bromide403-29-255 % similar 2′-Bromo-4-chloroacetophenone536-38-955 % similar 4-Methylphenacyl bromide619-41-055 % similar 4-Cyanobenzamide3034-34-252 % similar

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

Same formula

5-Bromo-8-hydroxyquinoline1198-14-7 6-Bromo-4-hydroxyquinoline145369-94-4 5-Bromo-1(2H)-isoquinolinone190777-77-6 7-Bromo-4-hydroxyquinoline82121-06-0 6-Bromo-1(2H)-isoquinolinone82827-09-6 5-Bromoindole-3-carboxaldehyde877-03-2

Elsewhere

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