3′,4′-Dichloroacetophenone

C₈H₆Cl₂OCAS 2642-63-9189.03 g/mol

Open in Covalent MOL file

Aryl halide Ketone

Properties

Molecular formula: C₈H₆Cl₂O
Molar mass: 189.03 g/mol
Exact mass: 187.9796 Da
Melting point: 76 °C
Boiling point: 135 °C (at 12 Torr)
logP: 3.20Crippen estimate
Polar surface area: 17.1 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed94.4% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation97.2% of notifiers

Aggregated from 36 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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

2642-63-9

SMILES

CC(=O)c1ccc(Cl)c(Cl)c1

InChIKey

WBPAOUHWPONFEQ-UHFFFAOYSA-N

InChI

InChI=1S/C8H6Cl2O/c1-5(11)6-2-3-7(9)8(10)4-6/h2-4H,1H3

Weigh it out

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

Names and synonyms

6 names

Ethanone, 1-(3,4-dichlorophenyl)-
Acetophenone, 3′,4′-dichloro-
1-(3,4-Dichlorophenyl)ethanone
NSC 403673
3′,4′-Dichlorohypnone
1-(3,4-Dichlorophenyl)ethan-1-one

Work with 3′,4′-Dichloroacetophenone

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-Chloro-3-methylphenyl)ethanone37074-39-870 % similar 4'-Chloro-3'-fluoroacetophenone151945-84-568 % similar 1-(3-Chloro-4-hydroxyphenyl)ethanone2892-29-768 % similar 3'-Chloro-4'-fluoroacetophenone2923-66-268 % similar 4'-Chloro-3'-(trifluoromethyl)acetophenone129825-11-262 % similar 1-(4-Chloro-3-nitrophenyl)ethanone5465-65-660 % similar 1,3-Diacetylbenzene6781-42-659 % similar 1-(4-Amino-3,5-dichlorophenyl)ethanone37148-48-458 % similar

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

Same formula

3',5'-Dichloroacetophenone14401-72-0 2′,6′-Dichloroacetophenone2040-05-3 2,3'-Dichloroacetophenone21886-56-6 2',4'-Dichloroacetophenone2234-16-4 1-(2,5-Dichlorophenyl)ethanone2476-37-1 4-Chlorobenzeneacetyl chloride25026-34-0 2,2-Dichloroacetophenone2648-61-5 α-Chlorobenzeneacetyl chloride2912-62-1

Elsewhere

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