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Basic Information
CAS No.: 5456-13-3
Name: diethyl (acetylamino)(2-bromo-3,4-dimethoxybenzyl)propanedioate
Molecular Structure:
Molecular Structure of 5456-13-3 (diethyl (acetylamino)(2-bromo-3,4-dimethoxybenzyl)propanedioate)
Formula: C18H24BrNO7
Molecular Weight: 446.295
Density: 1.346 g/cm3
Boiling Point: 535 °C at 760 mmHg
Flash Point: 277.4 °C
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Specification

The Diethyl 2-acetamido-2-[(2-bromo-3,4-dimethoxy-phenyl)methyl]propanedioate, with the CAS registry number 5456-13-3, has the molecular formula C18H24BrNO7. Besides, its molecular weight is 446.2897. Its systematic name is called diethyl (acetylamino)(2-bromo-3,4-dimethoxybenzyl)propanedioate.

Physical properties of Diethyl 2-acetamido-2-[(2-bromo-3,4-dimethoxy-phenyl)methyl]propanedioate: (1)ACD/LogP: 3.10; (2)#H bond acceptors: 8; (3)#H bond donors: 1; (4)#Freely Rotating Bonds: 11; (5)Index of Refraction: 1.521; (6)Molar Refractivity: 101.05 cm3; (7)Molar Volume: 331.4 cm3; (8)Surface Tension: 41.9 dyne/cm; (9)Density: 1.346 g/cm3; (10)Flash Point: 277.4 °C; (11)Enthalpy of Vaporization: 81.14 kJ/mol; (12)Boiling Point: 535 °C at 760 mmHg; (13)Vapour Pressure: 1.6E-11 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Brc1c(ccc(OC)c1OC)CC(C(=O)OCC)(C(=O)OCC)NC(=O)C
(2)InChI: InChI=1/C18H24BrNO7/c1-6-26-16(22)18(20-11(3)21,17(23)27-7-2)10-12-8-9-13(24-4)15(25-5)14(12)19/h8-9H,6-7,10H2,1-5H3,(H,20,21)
(3)InChIKey: ALUUJOBUGSMFQC-UHFFFAOYAZ