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26322-20-3

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Basic Information
CAS No.: 26322-20-3
Name: 3-[Phenyl(phenylmethyl)amino]-propanenitrile
Article Data: 3
Molecular Structure:
Molecular Structure of 26322-20-3 (3-[Phenyl(phenylmethyl)amino]-propanenitrile)
Formula: C16H16N2
Molecular Weight: 236.316
Synonyms: 3-[Benzyl(phenyl)amino]propionitrile;
Density: 1.101 g/cm3
Melting Point: 102-103 °C
Boiling Point: 419.5 °C at 760 mmHg
Flash Point: 185.4 °C
PSA: 27.03000
LogP: 3.60688
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Specification

The 3-[Phenyl(phenylmethyl)amino]-propanenitrile, with the CAS registry number 26322-20-3, is also known as 3-[Benzyl(phenyl)amino]propionitrile. This chemical's molecular formula is C16H16N2 and molecular weight is 236.13. What's more, its systematic name is 3-[Benzyl(phenyl)amino]propanenitrile.

Physical properties about 3-[Phenyl(phenylmethyl)amino]-propanenitrile are: (1)ACD/LogP: 3.55; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.54; (4)ACD/LogD (pH 7.4): 3.55; (5)ACD/BCF (pH 5.5): 285.85; (6)ACD/BCF (pH 7.4): 291.77; (7)ACD/KOC (pH 5.5): 1982.17; (8)ACD/KOC (pH 7.4): 2023.27; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 27.03 Å2; (13)Index of Refraction: 1.608; (14)Molar Refractivity: 74.23 cm3; (15)Molar Volume: 214.5 cm3; (16)Polarizability: 29.42×10-24 cm3; (17)Surface Tension: 49.6 dyne/cm; (18)Density: 1.101 g/cm3; (19)Flash Point: 185.4 °C; (20)Enthalpy of Vaporization: 67.33 kJ/mol; (21)Boiling Point: 419.5 °C at 760 mmHg; (22)Vapour Pressure: 3.01E-07 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: N#CCCN(Cc1ccccc1)c2ccccc2
(2) InChI: InChI=1/C16H16N2/c17-12-7-13-18(16-10-5-2-6-11-16)14-15-8-3-1-4-9-15/h1-6,8-11H,7,13-14H2
(3) InChIKey: ZTTPWPKJVSSSMW-UHFFFAOYAE