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1487-82-7

Basic Information
CAS No.: 1487-82-7
Name: 2,5-DIMETHYL-7,7,8,8-TETRACYANOQUINODIMETHANE
Article Data: 8
Molecular Structure:
Molecular Structure of 1487-82-7 (2,5-DIMETHYL-7,7,8,8-TETRACYANOQUINODIMETHANE)
Formula: C14H8N4
Molecular Weight: 232.244
Synonyms: 2,5-Cyclohexadiene-D1,a:4,a'-dimalononitrile, 2,5-dimethyl- (7CI,8CI);2,5-Dimethyl-7,7,8,8-tetracyanoquinodimethane;2,5-Dimethyltetracyanoquinodimethane;
Density: 1.246g/cm3
Boiling Point: 280.7oC at 760 mmHg
Flash Point: 110.2oC
PSA: 95.16000
LogP: 0.69912
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Specification

This chemical is called Propanedinitrile, 2,2'-(2,5-dimethyl-2,5-cyclohexadiene-1,4-diylidene)bis-, and its systematic name is 2,2'-(2,5-Dimethylcyclohexa-2,5-diene-1,4-diylidene)dipropanedinitrile. With the molecular formula of C14H8N4, its CAS registry number is 1487-82-7. Additionally, its product categories are Acceptors (Charge Transfer Complexes); Charge Transfer Complexes for Organic Metals; Functional Materials; TCNQ Derivatives.

Other characteristics of the Propanedinitrile, 2,2'-(2,5-dimethyl-2,5-cyclohexadiene-1,4-diylidene)bis- can be summarised as followings: (1)ACD/LogP: 0.82; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.82; (4)ACD/LogD (pH 7.4): 0.82; (5)ACD/BCF (pH 5.5): 2.47; (6)ACD/BCF (pH 7.4): 2.47; (7)ACD/KOC (pH 5.5): 66.58; (8)ACD/KOC (pH 7.4): 66.58; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 95.16 Å2; (13)Index of Refraction: 1.59; (14)Molar Refractivity: 62.89 cm3; (15)Molar Volume: 186.3 cm3; (16)Polarizability: 24.93×10-24cm3; (17)Surface Tension: 63.9 dyne/cm; (18)Density: 1.246 g/cm3; (19)Flash Point: 110.2 °C; (20)Enthalpy of Vaporization: 51.95 kJ/mol; (21)Boiling Point: 280.7 °C at 760 mmHg; (22)Vapour Pressure: 0.00372 mmHg at 25°C.

Production method of this chemical: The Propanedinitrile, 2,2'-(2,5-dimethyl-2,5-cyclohexadiene-1,4-diylidene)bis- could be obtained by the reactant of 2-[4-(dicyano-trimethylsilanyloxy-methyl)-2,5-dimethyl-phenyl]-2-trimethylsilanyloxy-malononitrile. This reaction needs the reagent of POCl3-pyridine. The yield is 53 %. In addition, this reaction should be taken at the ambient temperature.

You can still convert the following datas into molecular structure: 
1.SMILES: N#C/C(C#N)=C/1\C=C(/C(C=C\1C)=C(\C#N)C#N)C
2.InChI: InChI=1/C14H8N4/c1-9-3-14(12(7-17)8-18)10(2)4-13(9)11(5-15)6-16/h3-4H,1-2H3
3.InChIKey: DFJXWQJAMNCPII-UHFFFAOYAM