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5067-25-4

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Basic Information
CAS No.: 5067-25-4
Name: 1-(5-CHLORO-2-HYDROXYPHENYL)-3-PHENYL-1,3-PROPANEDIONE
Article Data: 8
Molecular Structure:
Molecular Structure of 5067-25-4 (1-(5-CHLORO-2-HYDROXYPHENYL)-3-PHENYL-1,3-PROPANEDIONE)
Formula: C15H11ClO3
Molecular Weight: 274.704
Synonyms: 1-(5-Chloro-2-hydroxyphenyl)-3-phenyl-1,3-propanedione;1-(5-chloro-2-hydroxyphenyl)-3-phenylpropane-1,3-dione;1,3-propanedione, 1-(5-chloro-2-hydroxyphenyl)-3-phenyl-;
Density: 1.325 g/cm3
Melting Point: 107-110 °C(lit.)
Boiling Point: 461.2 °C at 760 mmHg
Flash Point: 232.7 °C
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-36
PSA: 54.37000
LogP: 3.50130
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Specification

The 1,3-Propanedione,1-(5-chloro-2-hydroxyphenyl)-3-phenyl-, with the CAS registry number 5067-25-4, has the systematic name of 1-(5-chloro-2-hydroxyphenyl)-3-phenylpropane-1,3-dione. It is a kind of yellow crystalline needles, and belongs to the following product categories: C15 to C38; Carbonyl Compounds; Ketones. And the molecular formula of the chemical is C15H11ClO3.

The characteristics of 1,3-Propanedione,1-(5-chloro-2-hydroxyphenyl)-3-phenyl- are as followings: (1)ACD/LogP: 4.54; (2)# of Rule of 5 Violations: 0 ; (3)#H bond acceptors: 3; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 5; (6)Polar Surface Area: 43.37 Å2; (7)Index of Refraction: 1.618; (8)Molar Refractivity: 72.65 cm3; (9)Molar Volume: 207.2 cm3; (10)Polarizability: 28.8×10-24cm3; (11)Surface Tension: 54.7 dyne/cm; (12)Density: 1.325 g/cm3; (13)Flash Point: 232.7 °C; (14)Enthalpy of Vaporization: 74.97 kJ/mol; (15)Boiling Point: 461.2 °C at 760 mmHg; (16)Vapour Pressure: 3.98E-09 mmHg at 25°C. 

Uses of 1,3-Propanedione,1-(5-chloro-2-hydroxyphenyl)-3-phenyl-: It can react with quinoxaline-2,3-diamine to produce 4-chloro-2-(9-phenyl-8H-5,6,10,11-tetraaza-cyclohepta[b]naphthalen-7-yl)-phenol. This reaction will need reagent glacial acetic acid, and the menstruum ethanol. The reaction is also need heating, and the yield is about 45%.

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Clc2cc(C(=O)CC(=O)c1ccccc1)c(O)cc2
(2)InChI: InChI=1/C15H11ClO3/c16-11-6-7-13(17)12(8-11)15(19)9-14(18)10-4-2-1-3-5-10/h1-8,17H,9H2
(3)InChIKey: VOVLKGWYQQCQHB-UHFFFAOYAO