3-(2-Bromoacetyl)benzonitrile

C₉H₆BrNOCAS 50916-55-7224.06 g/mol

Open in Covalent MOL file

Alkyl halide Ketone Nitrile

Properties

Molecular formula: C₉H₆BrNO
Molar mass: 224.06 g/mol
Exact mass: 222.9633 Da
logP: 2.14Crippen estimate
Polar surface area: 40.9 Å²
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

50916-55-7

SMILES

C1=CC(=CC(=C1)C(=O)CBr)C#N

InChIKey

XWCGNFLHRINYCE-UHFFFAOYSA-N

InChI

InChI=1S/C9H6BrNO/c10-5-9(12)8-3-1-2-7(4-8)6-11/h1-4H,5H2

Weigh it out

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Work with 3-(2-Bromoacetyl)benzonitrile

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

2-Bromo-1-(3-hydroxyphenyl)ethanone2491-37-459 % similar 3-Bromophenacyl bromide18523-22-358 % similar Phenacyl bromide70-11-158 % similar 2-Bromo-1-(3-chlorophenyl)ethanone41011-01-257 % similar 3-Fluorophenacyl bromide53631-18-857 % similar 3-Cyanobenzoyl chloride1711-11-155 % similar 3-Cyanobenzoic acid1877-72-155 % similar 3-Acetylbenzonitrile6136-68-155 % 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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