CAS No.32703-80-3,4-TERT-BUTYLPHTHALONITRILE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	32703-80-3
Name:	4-TERT-BUTYLPHTHALONITRILE
Article Data:	9

Formula:	C₁₂H₁₂N₂
Molecular Weight:	184.241
Synonyms:	4-tert-Butylphthalonitrile;4-tert-Butyl-1,2-dicyanobenzene;4-tert-Butylbenzene-1,2-dicarbonitrile;4-tert-Butylphthalodinitrile;1,2-Dicyano-4-tert-butylbenzene;Phthalonitrile,4-tert-butyl- (8CI);
EINECS:	251-166-8
Density:	1.04 g/cm³
Melting Point:	49-51 °C(lit.)
Boiling Point:	331 °C at 760 mmHg
Flash Point:	152.7 °C
PSA:	47.58000
LogP:	2.72746

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Specification

This chemical is called 1,2-Benzenedicarbonitrile,4-(1,1-dimethylethyl)-, and its systematic name is 4-tert-butylbenzene-1,2-dicarbonitrile. With the molecular formula of C₁₂H₁₂N₂, its molecular weight is 184.24. The CAS registry number of this chemical is 32703-80-3. Additionally, its product categories are Functional Materials; Phthalonitriles & Naphthalonitriles; Phthalonitriles (Building Blocks for Phthalocyanines); B; Stains and Dyes.

Other characteristics of the 1,2-Benzenedicarbonitrile,4-(1,1-dimethylethyl)- can be summarised as followings: (1)ACD/LogP: 2.76; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.76; (4)ACD/LogD (pH 7.4): 2.76; (5)ACD/BCF (pH 5.5): 73.69; (6)ACD/BCF (pH 7.4): 73.69; (7)ACD/KOC (pH 5.5): 755.62; (8)ACD/KOC (pH 7.4): 755.62; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 47.58 Å²; (13)Index of Refraction: 1.53; (14)Molar Refractivity: 54.4 cm³; (15)Molar Volume: 175.8 cm³; (16)Polarizability: 21.56×10^-24cm³; (17)Surface Tension: 44.9 dyne/cm; (18)Density: 1.04 g/cm³; (19)Flash Point: 152.7 °C; (20)Enthalpy of Vaporization: 57.36 kJ/mol; (21)Boiling Point: 331 °C at 760 mmHg; (22)Vapour Pressure: 0.00016 mmHg at 25°C.

Production method of this chemical: The 1,2-Benzenedicarbonitrile,4-(1,1-dimethylethyl)- could be obtained by the reactant of 4-tert-butylphthalamide. This reaction needs the reagent of POCl₃, and the solvent of pyridine. The yield is 84 %. In addition, this reaction should be taken for 3 hours at ambient temperature.

The 1,2-Benzenedicarbonitrile,4-(1,1-dimethylethyl)- could be obtained by the reactant of 4-tert-butylphthalamide

You can still convert the following datas into molecular structure:
1.SMILES: N#Cc1cc(ccc1C#N)C(C)(C)C
2.InChI: InChI=1/C12H12N2/c1-12(2,3)11-5-4-9(7-13)10(6-11)8-14/h4-6H,1-3H3
3.InChIKey: LOTMIRVNJTVTSU-UHFFFAOYAW