chempirical

4-Bromobenzoylacetonitrile

C9H6BrNOCAS 4592-94-3224.06 g/mol

Open in Covalent MOL file
ONBr
Aryl halideKetoneNitrile

Properties

Molecular formula
C9H6BrNO
Molar mass
224.06 g/mol
Exact mass
222.9633 Da
logP
2.55Crippen estimate
Polar surface area
40.9 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
4592-94-3
SMILES
C1=CC(=CC=C1C(=O)CC#N)Br
InChIKey
HSNWUXWZCSDJPL-UHFFFAOYSA-N
InChI
InChI=1S/C9H6BrNO/c10-8-3-1-7(2-4-8)9(12)5-6-11/h1-4H,5H2

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Names and synonyms

1 names
  • (4-Bromobenzoyl)acetonitrile

Work with 4-Bromobenzoylacetonitrile

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-Bromobenzoylacetonitrile70591-86-568 % similar Benzoylacetonitrile614-16-467 % similar 4-Chlorobenzoylacetonitrile4640-66-864 % similar 4-Fluoro-β-oxobenzenepropanenitrile4640-67-964 % similar 3-(4-Methylphenyl)-3-oxopropanenitrile7391-28-864 % similar 4-Methoxybenzoylacetonitrile3672-47-758 % similar 3-(4-tert-Butylphenyl)-3-oxopropanenitrile475270-04-358 % similar 4-Bromophenacyl bromide99-73-056 % 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 6-Bromoindole-3-carbaldehyde17826-04-9 6-Bromoquinolin-2(1H)-one1810-66-8 5-Bromo-1(2H)-isoquinolinone190777-77-6 4-Cyanophenacyl bromide20099-89-2 7-Bromo-1-hydroxyisoquinoline223671-15-6 3-(2-Bromoacetyl)benzonitrile50916-55-7

Elsewhere

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