chempirical

3-Bromobenzoylacetonitrile

C9H6BrNOCAS 70591-86-5224.06 g/mol

Open in Covalent MOL file
BrON
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
70591-86-5
SMILES
C1=CC(=CC(=C1)Br)C(=O)CC#N
InChIKey
VBFNSHGLANEMRM-UHFFFAOYSA-N
InChI
InChI=1S/C9H6BrNO/c10-8-3-1-2-7(6-8)9(12)4-5-11/h1-3,6H,4H2

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Names and synonyms

1 names
  • 3-(3-Bromophenyl)-3-oxopropanenitrile

Work with 3-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-(3-Fluorophenyl)-3-oxopropanenitrile21667-61-867 % similar 3-(3-Chlorophenyl)-3-oxopropanenitrile21667-62-967 % similar Benzoylacetonitrile614-16-466 % similar 3-Methyl-β-oxobenzenepropanenitrile53882-81-865 % similar 3-Bromophenacyl bromide18523-22-360 % similar 3-(3-Methoxyphenyl)-3-oxopropanenitrile21667-60-760 % similar 3-(Trifluoromethyl)benzoylacetonitrile27328-86-560 % similar 1-(3-Bromophenyl)-1-propanone19829-31-358 % 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 4-Bromobenzoylacetonitrile4592-94-3

Elsewhere

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