Basic Information | Post buying leads | Suppliers | Cas Database |
Name |
Diethyl 2-(4-(benzyloxy)benzylidene)malonate |
EINECS | N/A |
CAS No. | 53361-40-3 | Density | 1.164 g/cm3 |
PSA | 61.83000 | LogP | 3.77520 |
Solubility | N/A | Melting Point |
N/A |
Formula | C21H22O5 | Boiling Point | 466.1 °C at 760 mmHg |
Molecular Weight | 354.40 | Flash Point | 202.3 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
Propanedioicacid, [[4-(phenylmethoxy)phenyl]methylene]-, diethyl ester (9CI);Diethyl 2-(4-(benzyloxy)benzylidene)malonate; |
Article Data | 3 |
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