CAS No.4543-66-2,Dodecanedinitrile Suppliers

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Basic Information

Molecular Structure:
CAS No.:	4543-66-2
Name:	Dodecanedinitrile
Article Data:	24

Formula:	C₁₂H₂₀N₂
Molecular Weight:	192.304
Synonyms:	Dodecanodinitrile(7CI);1,10-Dicyanodecane;1,12-Dodecanedinitrile;Decamethylenedinitrile;NSC59852;
EINECS:	224-899-6
Density:	0.901 g/cm³
Melting Point:	21°C
Boiling Point:	352.3 °C at 760 mmHg
Flash Point:	160.2 °C
Solubility:	Insoluble in water.
Appearance:	colorless liquid
Risk Codes:	20/21/22-36/37/38
Safety:	26-36/37/39
Transport Information:	UN 3276
PSA:	47.58000
LogP:	3.93456

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Specification

This chemical is called Dodecanedinitrile, and its CAS registry number is 4543-66-2. With the molecular formula of C₁₂H₂₀N₂, its molecular weight is 192.30. Additionally, its product categories are Dinitriles; Dinitriles & Trinitriles.

Other characteristics of the Dodecanedinitrile can be summarised as followings: (1)ACD/LogP: 2.60; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.6; (4)ACD/LogD (pH 7.4): 2.6; (5)ACD/BCF (pH 5.5): 55.81; (6)ACD/BCF (pH 7.4): 55.81; (7)ACD/KOC (pH 5.5): 619.31; (8)ACD/KOC (pH 7.4): 619.31; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 47.58 Å²; (13)Index of Refraction: 1.451; (14)Molar Refractivity: 57.47 cm³; (15)Molar Volume: 213.3 cm³; (16)Polarizability: 22.78×10^-24cm³; (17)Surface Tension: 36.9 dyne/cm; (18)Density: 0.901 g/cm³; (19)Flash Point: 160.2 °C; (20)Enthalpy of Vaporization: 59.71 kJ/mol; (21)Boiling Point: 352.3 °C at 760 mmHg; (22)Vapour Pressure: 3.88E-05 mmHg at 25°C.

Production method of this chemical: The Dodecanedinitrile could be obtained by the reactant of dodecane-1,12-diamine. This reaction needs the reagent of KOH, and the solvents of 2-methyl-propan-2-ol, H₂O. The yield is 88 %. In addition, this reaction should be taken for 4 hours at the temperature of 40 °C.

Uses of this chemical: The Dodecanedinitrile could react with C-tert-butoxy-tetra-N-methyl-methanediamine to obtain the 2-(Dimethylaminomethylen)dodecansaeuredinitril. The yield is 44 %. In addition, this reaction should be taken for 24 hours at the temperature of 140 °C.

The Dodecanedinitrile could react with C-tert-butoxy-tetra-N-methyl-methanediamine to obtain the 2-(Dimethylaminomethylen)dodecansaeuredinitril

You can still convert the following datas into molecular structure:
1.SMILES: N#CCCCCCCCCCCC#N
2.InChI: InChI=1/C12H20N2/c13-11-9-7-5-3-1-2-4-6-8-10-12-14/h1-10H2
3.InChIKey: AVQYXBDAZWIFTO-UHFFFAOYAY

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
rat	LDLo	oral	3400mg/kg (3400mg/kg)		Acute Toxicity Data. Journal of the American College of Toxicology, Part B. Vol. 1, Pg.