1-(4-Chlorophenyl)-1,2-propanedione

C₉H₇ClO₂CAS 10557-21-8182.60 g/mol

Open in Covalent MOL file

Aryl halide Ketone

Properties

Molecular formula: C₉H₇ClO₂
Molar mass: 182.60 g/mol
Exact mass: 182.0135 Da
Density: 1.27 g/mL (at 20 °C)
Melting point: 22–23 °C
Boiling point: 54–59 °C (at 0.03 Torr)
logP: 2.11Crippen estimate
Polar surface area: 34.1 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2

Identifiers

CAS number

10557-21-8

SMILES

CC(=O)C(=O)c1ccc(Cl)cc1

InChIKey

HOZREFFNUJAHQP-UHFFFAOYSA-N

InChI

InChI=1S/C9H7ClO2/c1-6(11)9(12)7-2-4-8(10)5-3-7/h2-5H,1H3

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

Names and synonyms

4 names

1,2-Propanedione, 1-(4-chlorophenyl)-
1,2-Propanedione, 1-(p-chlorophenyl)-
1-(p-Chlorophenyl)-1,2-propanedione
1-(4-Chlorophenyl)-1,2-propandione

Work with 1-(4-Chlorophenyl)-1,2-propanedione

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

4,4′-Dichlorobenzil3457-46-368 % similar 1-(4-Chlorophenyl)-2-phenyl-1,2-ethanedione22711-23-559 % similar P-Chloroacetophenone99-91-255 % similar 4,4'-Dichlorobenzophenone90-98-250 % similar 4-Chlorobenzoyl chloride122-01-047 % similar 4-Chlorobenzamide619-56-747 % similar Methyl 4-chlorobenzoate1126-46-145 % similar 4-Chloro-4′-hydroxybenzophenone42019-78-345 % similar

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

Same formula

(2E)-3-(3-Chlorophenyl)-2-propenoic acid14473-90-6 4-Chlorocinnamic acid1615-02-7 3-(3-Chlorophenyl)-2-propenoic acid1866-38-2 2-Chlorocinnamic acid3752-25-8 6-Chloro-2,3-dihydro-4H-1-benzopyran-4-one37674-72-9

Elsewhere

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