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8065-16-5

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Basic Information
CAS No.: 8065-16-5
Name: 4-(2,4-dichlorophenoxy)butanoate
Molecular Structure:
Molecular Structure of 8065-16-5 (4-(2,4-dichlorophenoxy)butanoate)
Formula: C21H21Cl3Na2O6
Molecular Weight: 521.7264
Synonyms: 4-(2,4-Dichlorophenoxy)butanoate;
Boiling Point: 393.1 °C at 760 mmHg
Flash Point: 191.5 °C
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Specification

The Legumin, with the CAS registry number 8065-16-5, is also known as 4-(2,4-Dichlorophenoxy)butanoate. This chemical's molecular formula is C21H21Cl3Na2O6 and molecular weight is 521.7264. What's more, its systematic name is called Sodium 4-(4-chloro-2-methylphenoxy)butanoate 4-(2,4-dichlorophenoxy)butanoate (2:1:1).

Physical properties about Legumin are: (1)ACD/LogP: 3.42; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.45; (4)ACD/LogD (pH 7.4): 0.64; (5)ACD/BCF (pH 5.5): 24.94; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 184.55; (8)ACD/KOC (pH 7.4): 2.9; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 46.53 Å2; (13)Flash Point: 191.5 °C; (14)Enthalpy of Vaporization: 67.81 kJ/mol; (15)Boiling Point: 393.1 °C at 760 mmHg; (16)Vapour Pressure: 6.96E-07 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: [Na+].[Na+].Clc1cc(Cl)ccc1OCCCC([O-])=O.[O-]C(=O)CCCOc1c(cc(Cl)cc1)C
(2) InChI: InChI=1/C11H13ClO3.C10H10Cl2O3.2Na/c1-8-7-9(12)4-5-10(8)15-6-2-3-11(13)14;11-7-3-4-9(8(12)6-7)15-5-1-2-10(13)14;;/h4-5,7H,2-3,6H2,1H3,(H,13,14);3-4,6H,1-2,5H2,(H,13,14);;/q;;2*+1/p-2
(3) InChIKey: NEKNNCABDXGBEN-NUQVWONBAB