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3,3'-Ethylenedinitrilodi-2-butanone dioxime iron(II) complex

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Name

3,3'-Ethylenedinitrilodi-2-butanone dioxime iron(II) complex

EINECS N/A
CAS No. 64047-27-4 Density N/A
PSA 95.56000 LogP 1.82310
Solubility N/A Melting Point N/A
Formula C10H16FeN4O2 Boiling Point 398.8 °C at 760 mmHg
Molecular Weight 280.15 Flash Point 255.8 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 64047-27-4 (iron(2+) ({(1E,2E)-1-methyl-2-[(2-{[(1E,2Z)-1-methyl-2-(oxidoimino)propylidene]amino}ethyl)imino]propylidene}amino)oxidanide) Hazard Symbols N/A
Synonyms

2-Butanone,3,3'-(1,2-ethanediyldinitrilo)bis-, dioxime, iron complex;

 

3,3'-Ethylenedinitrilodi-2-butanone dioxime iron(II) complex Specification

This chemical is called 3,3'-Ethylenedinitrilodi-2-butanone dioxime iron(II) complex, and its systematic name is iron(2+) ({(1E,2E)-1-methyl-2-[(2-{[(1E,2Z)-1-methyl-2-(oxidoimino)propylidene]amino}ethyl)imino]propylidene}amino)oxidanide. With the molecular formula of C10H16FeN4O2, its molecular weight is 280.15. The CAS registry number of this chemical is 64047-27-4.

Other characteristics of the 3,3'-Ethylenedinitrilodi-2-butanone dioxime iron(II) complex can be summarised as followings: (1)ACD/LogP: 0.32; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.25; (4)ACD/LogD (pH 7.4): 0.32; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1.03; (7)ACD/KOC (pH 5.5): 30.16; (8)ACD/KOC (pH 7.4): 35.5; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 89.9 Å2; (13)Flash Point: 255.8 °C; (14)Enthalpy of Vaporization: 75.07 kJ/mol; (15)Boiling Point: 398.8 °C at 760 mmHg; (16)Vapour Pressure: 5.14E-08 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
1.SMILES: [Fe+2].[O-]\N=C(\C(=N\CC/N=C(/C(=N\[O-])C)C)C)C
2.InChI: InChI=1/C10H18N4O2.Fe/c1-7(9(3)13-15)11-5-6-12-8(2)10(4)14-16;/h15-16H,5-6H2,1-4H3;/q;+2/p-2/b11-7+,12-8+,13-9-,14-10+;
3.InChIKey: DKYQCZHMRKGINM-AAZKJCEGBH

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LDLo intraperitoneal 250mg/kg (250mg/kg)   "Summary Tables of Biological Tests," National Research Council Chemical-Biological Coordination Center. Vol. 4, Pg. 317, 1952.

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