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53361-40-3

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Basic Information
CAS No.: 53361-40-3
Name: Diethyl 2-(4-(benzyloxy)benzylidene)malonate
Article Data: 3
Molecular Structure:
Molecular Structure of 53361-40-3 (Diethyl 2-(4-(benzyloxy)benzylidene)malonate)
Formula: C21H22O5
Molecular Weight: 354.40
Synonyms: Propanedioicacid, [[4-(phenylmethoxy)phenyl]methylene]-, diethyl ester (9CI);Diethyl 2-(4-(benzyloxy)benzylidene)malonate;
Density: 1.164 g/cm3
Boiling Point: 466.1 °C at 760 mmHg
Flash Point: 202.3 °C
PSA: 61.83000
LogP: 3.77520
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Specification

The Diethyl 2-(4-(benzyloxy)benzylidene)malonate with the cas number 53361-40-3 is also called Propanedioic acid,2-[[4-(phenylmethoxy)phenyl]methylene]-, 1,3-diethyl ester. The systematic name is diethyl [4-(benzyloxy)benzylidene]propanedioate. Its molecular formula is C21H22O5.

The properties of the chemical are: (1)ACD/LogP: 4.70; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.7; (4)ACD/LogD (pH 7.4): 4.7; (5)ACD/BCF (pH 5.5): 2182.92; (6)ACD/BCF (pH 7.4): 2182.92; (7)ACD/KOC (pH 5.5): 8544.36; (8)ACD/KOC (pH 7.4): 8544.36; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 61.83 Å2; (13)Index of Refraction: 1.569; (14)Molar Refractivity: 99.86 cm3; (15)Molar Volume: 304.4 cm3; (16)Polarizability: 39.58×10-24cm3; (17)Surface Tension: 43.9 dyne/cm; (18)Enthalpy of Vaporization: 72.78 kJ/mol; (19)Vapour Pressure: 7.27×10-9 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CCOC(=O)/C(=C\c2ccc(OCc1ccccc1)cc2)C(=O)OCC
(2)InChI: InChI=1/C21H22O5/c1-3-24-20(22)19(21(23)25-4-2)14-16-10-12-18(13-11-16)26-15-17-8-6-5-7-9-17/h5-14H,3-4,15H2,1-2H3
(3)InChIKey: VWHQKXNYOOUFKX-UHFFFAOYAB