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121660-63-7

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Basic Information
CAS No.: 121660-63-7
Name: (E)-3-[2-CYCLOPROPYL-4-(4-FLUOROPHENYL)-3-QUINOLYL]-ACROLEIN
Article Data: 8
Molecular Structure:
Molecular Structure of 121660-63-7 ((E)-3-[2-CYCLOPROPYL-4-(4-FLUOROPHENYL)-3-QUINOLYL]-ACROLEIN)
Formula: C21H16FNO
Molecular Weight: 317.363
Synonyms: 3-[2-Cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]prop-2-enal;(2E)-3-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]prop-2-enal;(2E)-3-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]prop-2-enal;2-propenal, 3-[2-cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl]-, (2E)-;(E)-3-[2-Cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl-2-propenal;
Density: 1.257 g/cm3
Boiling Point: 491.793 °C at 760 mmHg
Flash Point: 251.228 °C
PSA: 0.00000
LogP: 0.00000
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Specification

The 2-Propenal,3-[2-cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl]-, with the CAS registry number 121660-63-7, has the systematic name of (2E)-3-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]prop-2-enal. And the molecular formula of the chemical is C21H16FNO.

The characteristics of 2-Propenal,3-[2-cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl]- are as followings: (1)ACD/LogP: 3.44; (2)# of Rule of 5 Violations: 0 ; (3)#H bond acceptors: 2; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 4; (6)Polar Surface Area: 29.96 Å2; (7)Index of Refraction: 1.675; (8)Molar Refractivity: 94.875 cm3; (9)Molar Volume: 252.552 cm3; (10)Polarizability: 37.612×10-24cm3; (11)Surface Tension: 53.746 dyne/cm; (12)Density: 1.257 g/cm3; (13)Flash Point: 251.228 °C; (14)Enthalpy of Vaporization: 75.859 kJ/mol; (15)Boiling Point: 491.793 °C at 760 mmHg; (16)Vapour Pressure: 0 mmHg at 25°C. 

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Fc4ccc(c1c3ccccc3nc(c1\C=C\C=O)C2CC2)cc4
(2)InChI: InChI=1/C21H16FNO/c22-16-11-9-14(10-12-16)20-17-4-1-2-6-19(17)23-21(15-7-8-15)18(20)5-3-13-24/h1-6,9-13,15H,7-8H2/b5-3+
(3)InChIKey: WULPWIFGZFQFEQ-HWKANZROBC