4'-Chlorochalcone

C15H11ClOCAS 956-02-5242.70 g/mol

Open in Covalent MOL file
OCl
AlkeneAryl halideKetone

Properties

Molecular formula
C15H11ClO
Molar mass
242.70 g/mol
Exact mass
242.0498 Da
logP
4.24Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
3
Double bonds
EE/Z, in SMILES order

Hazards

Warning
Irritant (GHS07)

Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number
956-02-5
SMILES
C1=CC=C(C=C1)/C=C/C(=O)C2=CC=C(C=C2)Cl
InChIKey
HIINIOLNGCQCSM-IZZDOVSWSA-N
InChI
InChI=1S/C15H11ClO/c16-14-9-7-13(8-10-14)15(17)11-6-12-4-2-1-3-5-12/h1-11H/b11-6+
Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.96 (d, J = 7.7 Hz, 2H), 7.54 (d, J = 16.8 Hz, 1H), 7.53 (d, J = 7.7 Hz, 2H), 7.42 (m, J = 7.7, 1.6 Hz, 2H), 7.33 (m, J = 7.7 Hz, 2H), 7.26 (m, J = 7.7, 1.6 Hz, 1H), 6.67 (d, J = 16.8 Hz, 1H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 190.8, 140.5, 139.4, 137.5, 135.0, 129.2, 128.7, 128.4, 127.7, 126.1, 126.1.
[M + H]+
[M + H]+ Calcd for C15H12ClO 243.0571
[M + Na]+
[M + Na]+ Calcd for C15H11ClNaO 265.0391
[M − H]−
[M − H]− Calcd for C15H10ClO 241.0426
Elemental analysis
Anal. Calcd for C15H11ClO: C, 74.23; H, 4.57.

Weigh it out

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

Work with 4'-Chlorochalcone

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'-Dichlorochalcone19672-59-483 % similar trans-Chalcone614-47-172 % similar Chalcone94-41-772 % similar 4′-Hydroxychalcone2657-25-265 % similar 4'-Fluorochalcone399-10-065 % similar 4′-Methoxychalcone959-23-959 % similar 1,5-Diphenyl-2,4-pentadien-1-one614-57-356 % similar 4-Fluorochalcone1608-51-156 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Chlorochalcone956-04-7

Elsewhere

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