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4,4',4''-Methylidenetrisbenzonitrile

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  • Name 4,4',4''-Methylidenetrisbenzonitrile
  • EINECSN/A
  • CAS No. 113402-31-6
  • Density1.24 g/cm3
  • PSA71.37000
  • LogP4.48184
  • SolubilityN/A
  • Melting PointN/A
  • FormulaC22H13N3
  • Boiling Point545.6 °C at 760 mmHg
  • Molecular Weight319.365
  • Flash Point262.2 °C
  • Transport InformationN/A
  • AppearanceN/A
  • Safety
  • Risk CodesN/A
  • Molecular Structure
    Molecular Structure of 113402-31-6 (4,4',4''-Methylidenetrisbenzonitrile)
  • Hazard SymbolsN/A
  • SynonymsN/A

4,4',4''-Methylidenetrisbenzonitrile 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

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