Name: 1-(4-CHLOROPHENYL)-3-(4-METHOXYPHENYL)PROP-2-EN-1-ONE
SKU: 6552-63-2

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Basic Information

Molecular Structure:
CAS No.:	6552-63-2
Name:	1-(4-CHLOROPHENYL)-3-(4-METHOXYPHENYL)PROP-2-EN-1-ONE
Article Data:	56

Formula:	C₁₆H₁₃ClO₂
Molecular Weight:	272.731
Synonyms:	Chalcone,4'-chloro-4-methoxy- (6CI,7CI,8CI);1-(4-Chlorophenyl)-3-(4-methoxyphenyl)-2-Propen-1-one;4'-Chloro-4-methoxychalcone;
Density:	1.207 g/cm³
Boiling Point:	434.8 °C at 760 mmHg
Flash Point:	176.1 °C
PSA:	26.30000
LogP:	4.24470

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Specification

The CAS register number of 2-Propen-1-one,1-(4-chlorophenyl)-3-(4-methoxyphenyl)- is 6552-63-2. It also can be called as 4'-Chloro-4-methoxychalcone and the systematic name about this chemical is (2E)-1-(4-chlorophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one. The molecular formula about this chemical is C₁₆H₁₃ClO₂ and the molecular weight is 272.73.

Physical properties about 2-Propen-1-one,1-(4-chlorophenyl)-3-(4-methoxyphenyl)- are: (1)ACD/LogP: 4.72; (2)ACD/LogD (pH 5.5): 4.72; (3)ACD/LogD (pH 7.4): 4.72; (4)ACD/BCF (pH 5.5): 2286.95; (5)ACD/BCF (pH 7.4): 2286.95; (6)ACD/KOC (pH 5.5): 8833.89; (7)ACD/KOC (pH 7.4): 8833.89; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 26.3 Å²; (11)Index of Refraction: 1.613; (12)Molar Refractivity: 78.68 cm³; (13)Molar Volume: 225.7 cm³; (14)Polarizability: 31.19x10^-24cm³; (15)Surface Tension: 44.6 dyne/cm; (16)Density: 1.207 g/cm³; (17)Flash Point: 176.1 °C; (18)Enthalpy of Vaporization: 69.1 kJ/mol; (19)Boiling Point: 434.8 °C at 760 mmHg; (20)Vapour Pressure: 9.21E-08 mmHg at 25 °C.

Preparation: this chemical can be prepared by 1-(4-chloro-phenyl)-ethanone and 4-methoxy-benzaldehyde. This reaction will need reagent of aqueous alcoholic NaOH-solution.

Uses of 2-Propen-1-one,1-(4-chlorophenyl)-3-(4-methoxyphenyl)-: it can be used to produce (4-chloro-phenyl)-[4-(4-methoxy-phenyl)-4,5-dihydro-1H-pyrazol-3-yl]-methanone with diazomethane. This reaction will need reagent of Et₃N and solvent of diethyl ether. The reaction time is 48 hours with reaction temperature of -20 - -15 °C. The yield is about 74.2%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c1ccc(Cl)cc1)\C=C\c2ccc(OC)cc2
(2)InChI: InChI=1/C16H13ClO2/c1-19-15-9-2-12(3-10-15)4-11-16(18)13-5-7-14(17)8-6-13/h2-11H,1H3/b11-4+
(3)InChIKey: KGKFNDADSPFRCJ-NYYWCZLTBC
(4)Std. InChI: InChI=1S/C16H13ClO2/c1-19-15-9-2-12(3-10-15)4-11-16(18)13-5-7-14(17)8-6-13/h2-11H,1H3/b11-4+
(5)Std. InChIKey: KGKFNDADSPFRCJ-NYYWCZLTSA-N