CAS No.113402-31-6,4,4',4''-Methylidenetrisbenzonitrile Suppliers

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Basic Information

Molecular Structure:
CAS No.:	113402-31-6
Name:	4,4',4''-Methylidenetrisbenzonitrile

Formula:	C₂₂H₁₃N₃
Molecular Weight:	319.365
Synonyms:	4,4',4''-Methanetriyltribenzonitrile;
Density:	1.24 g/cm³
Boiling Point:	545.6 °C at 760 mmHg
Flash Point:	262.2 °C
PSA:	71.37000
LogP:	4.48184

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Specification

The Benzonitrile,4,4',4''-methylidynetris- with the CAS number 113402-31-6 is also called 4,4',4''-Methanetriyltribenzonitrile. The systematic name is 4-[bis(4-cyanophenyl)methyl]benzonitrile. Its molecular formula is C₂₂H₁₃N₃. This chemical is a kind of organics. It should be stored in dry and cool environment.

The properties of the Benzonitrile,4,4',4''-methylidynetris- are: (1)ACD/LogP: 4.00; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4; (4)ACD/LogD (pH 7.4): 4; (5)#H bond acceptors: 3; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 3; (8)Polar Surface Area: 71.37 Å²; (9)Index of Refraction: 1.66; (10)Molar Refractivity: 94.48 cm³; (11)Molar Volume: 255.6 cm³; (12)Polarizability: 37.45×10^-24cm³; (13)Surface Tension: 67.3 dyne/cm; (14)Enthalpy of Vaporization: 82.45 kJ/mol; (15)Vapour Pressure: 5.84×10^-12 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: c1cc(ccc1C#N)C(c2ccc(cc2)C#N)c3ccc(cc3)C#N
(2)InChI: InChI=1/C22H13N3/c23-13-16-1-7-19(8-2-16)22(20-9-3-17(14-24)4-10-20)21-11-5-18(15-25)6-12-21/h1-12,22H
(3)InChIKey: NIJQDIWAJCTWAB-UHFFFAOYAL