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

C₈H₆ClNO₃CAS 5465-65-6199.59 g/mol

Open in Covalent MOL file

Aryl halide Ketone Nitro

Properties

Molecular formula: C₈H₆ClNO₃
Molar mass: 199.59 g/mol
Exact mass: 199.0036 Da
Melting point: 104 °C
logP: 2.45Crippen estimate
Polar surface area: 60.2 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 2

Hazards

Warning

H315 Causes skin irritation88% of notifiers
H319 Causes serious eye irritation88% of notifiers
H335 May cause respiratory irritation86% of notifiers
H411 Toxic to aquatic life with long lasting effects12% of notifiers

Aggregated from 50 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, P501

Identifiers

CAS number

5465-65-6

SMILES

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

InChIKey

YEVPHFIFGUWSMG-UHFFFAOYSA-N

InChI

InChI=1S/C8H6ClNO3/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

9 names

4′-Chloro-3′-nitroacetophenone
Ethanone, 1-(4-chloro-3-nitrophenyl)-
Acetophenone, 4′-chloro-3′-nitro-
4-Acetyl-1-chloro-2-nitrobenzene
2-Chloro-5-acetylnitrobenzene
3′-Nitro-4′-chloroacetophenone
NSC 25820
1-Acetyl-4-chloro-3-nitrobenzene
4'-Chloro-3'-nitroacetophenone

Work with 1-(4-Chloro-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

1-(4-Bromo-3-nitrophenyl)ethanone18640-58-968 % similar 3'-Nitro-4'-methylacetophenone5333-27-768 % similar 4'-Fluoro-3'-nitroacetophenone400-93-167 % similar 4-Hydroxy-3-nitroacetophenone6322-56-167 % similar 4-Chloro-3-nitrobenzoyl chloride38818-50-766 % similar 4-Chloro-3-nitrobenzoic acid96-99-164 % similar Methyl 4-chloro-3-nitrobenzoate14719-83-663 % similar 1-(4-Methoxy-3-nitrophenyl)ethanone6277-38-963 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

4-Methyl-3-nitrobenzoyl chloride10397-30-5 2′-Chloro-5′-nitroacetophenone23082-50-0 2'-Chloro-4'-nitroacetophenone67818-41-1

Elsewhere

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