4-Cyanophenacyl bromide

C₉H₆BrNOCAS 20099-89-2224.06 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
Melting point: 92–94 °C
logP: 2.14Crippen estimate
Polar surface area: 40.9 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2

Hazards

Danger

H302 Harmful if swallowed95.8% of notifiers
H312 Harmful in contact with skin97.9% of notifiers
H314 Causes severe skin burns and eye damage100% of notifiers
H332 Harmful if inhaled97.9% of notifiers

Aggregated from 48 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P405, P501

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

Type any one amount. The others follow from the molar mass.

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 Phenacyl bromide70-11-160 % 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 2-Bromo-1-(4-fluorophenyl)ethan-1-one403-29-255 % similar 2′-Bromo-4-chloroacetophenone536-38-955 % similar 2-Bromo-4'-methylacetophenone619-41-055 % 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 7-Bromo-1-hydroxyisoquinoline223671-15-6 4-Bromobenzoylacetonitrile4592-94-3 3-(2-Bromoacetyl)benzonitrile50916-55-7

Elsewhere

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