1-(4-Bromo-3-nitrophenyl)ethanone

C₈H₆BrNO₃CAS 18640-58-9244.04 g/mol

Open in Covalent MOL file

Aryl halide Ketone Nitro

Properties

Molecular formula: C₈H₆BrNO₃
Molar mass: 244.04 g/mol
Exact mass: 242.9531 Da
Melting point: 116.5 °C
logP: 2.56Crippen estimate
Polar surface area: 60.2 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed14.3% of notifiers
H312 Harmful in contact with skin14.3% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled14.3% of notifiers
H335 May cause respiratory irritation71.4% of notifiers

Aggregated from 7 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

18640-58-9

SMILES

CC(=O)c1ccc(Br)c([N+](=O)[O-])c1

InChIKey

YFVOFFKNHQTQQE-UHFFFAOYSA-N

InChI

InChI=1S/C8H6BrNO3/c1-5(11)6-2-3-7(9)8(4-6)10(12)13/h2-4H,1H3

Weigh it out

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

Names and synonyms

6 names

Ethanone, 1-(4-bromo-3-nitrophenyl)-
Acetophenone, 4′-bromo-3′-nitro-
3′-Nitro-4′-bromoacetophenone
4′-Bromo-3′-nitroacetophenone
NSC 111656
1-(4-Bromo-3-nitrophenyl)ethan-1-one

Work with 1-(4-Bromo-3-nitrophenyl)ethanone

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'-Nitro-4'-methylacetophenone5333-27-768 % similar 1-(4-Chloro-3-nitrophenyl)ethanone5465-65-668 % similar 4'-Fluoro-3'-nitroacetophenone400-93-167 % similar 4-Hydroxy-3-nitroacetophenone6322-56-167 % similar 4-Bromo-3-nitrobenzoic acid6319-40-064 % similar Methyl 4-bromo-3-nitrobenzoate2363-16-863 % similar 1-(4-Methoxy-3-nitrophenyl)ethanone6277-38-963 % similar 1-Bromo-4-methyl-2-nitrobenzene5326-34-158 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Nitrophenacyl bromide2227-64-7 2-Bromo-2'-nitroacetophenone6851-99-6 4-Nitrophenacyl bromide99-81-0

Elsewhere

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