2,2′,4′-Trichloroacetophenone

C₈H₅Cl₃OCAS 4252-78-2223.48 g/mol

Open in Covalent MOL file

Alkyl halide Aryl halide Ketone

Properties

Molecular formula: C₈H₅Cl₃O
Molar mass: 223.48 g/mol
Exact mass: 221.9406 Da
Melting point: 57 °C
Boiling point: 130–135 °C (at 4 Torr)
Flash point: 112.8 °C
Water solubility: < 1 g/L (20 °C)
logP: 3.41Crippen estimate
Polar surface area: 17.1 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 2

Hazards

Danger

H301 Toxic if swallowed49.4% of notifiers
H312 Harmful in contact with skin45.8% of notifiers
H315 Causes skin irritation48.2% of notifiers
H317 May cause an allergic skin reaction94% of notifiers
H318 Causes serious eye damage94% of notifiers
H335 May cause respiratory irritation51.8% of notifiers
H400 Very toxic to aquatic life45.8% of notifiers

Aggregated from 83 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P316, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P333+P317, P362+P364, P391, P403+P233, P405, P501

Identifiers

CAS number

4252-78-2

SMILES

O=C(CCl)c1ccc(Cl)cc1Cl

InChIKey

VYWPPRLJNVHPEU-UHFFFAOYSA-N

InChI

InChI=1S/C8H5Cl3O/c9-4-8(12)6-2-1-5(10)3-7(6)11/h1-3H,4H2

Weigh it out

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

Names and synonyms

11 names

2,2',4'-Trichloroacetophenone
Ethanone, 2-chloro-1-(2,4-dichlorophenyl)-
Acetophenone, 2,2′,4′-trichloro-
2-Chloro-1-(2,4-dichlorophenyl)ethanone
2,4-Dichlorophenacyl chloride
α,2,4-Trichloroacetophenone
ω-Chloro-2,4-dichloroacetophenone
2,4,2′-Trichloroacetophenone
Chloromethyl 2,4-dichlorophenyl ketone
2-Chloro-1-(2′,4′-dichlorophenyl)ethanone
2-Chloro-1-(2,4-dichlorophenyl)ethan-1-one

Work with 2,2′,4′-Trichloroacetophenone

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-2',4'-dichloroacetophenone170894-53-868 % similar 2,4-Dichlorophenacyl bromide2631-72-368 % similar 2-Amino-2',4'-dichloroacetophenone313553-17-268 % similar 2',4'-Dichloropropiophenone37885-41-968 % similar 2',4'-Dichlorobutyrophenone66353-47-764 % similar 1-(2,4-Dichlorophenyl)-1-pentanone61023-66-361 % similar 2,4-Dichlorobenzoyl chloride89-75-856 % similar 2,4′-Dichloroacetophenone937-20-255 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1-(2,3,4-Trichlorophenyl)ethanone13608-87-2 2-Chloro-1-(3,4-dichlorophenyl)ethanone42981-08-8

Elsewhere

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