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Basic Information
CAS No.: 782-87-6
Name: 3-[BENZYL-(2-CYANO-ETHYL)-AMINO]-PROPIONITRILE
Article Data: 23
Molecular Structure:
Molecular Structure of 782-87-6 (3-[BENZYL-(2-CYANO-ETHYL)-AMINO]-PROPIONITRILE)
Formula: C13H15N3
Molecular Weight: 213.282
Synonyms: Propionitrile,3,3'-(benzylimino)di- (6CI,7CI,8CI);
Density: 1.072 g/cm3
Boiling Point: 429.3 °C at 760 mmHg
Flash Point: 195.3 °C
PSA: 50.82000
LogP: 2.31596
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Specification

The CAS registry number of Propanenitrile,3,3'-[(phenylmethyl)imino]bis- is 782-87-6. This chemical is also named as Propionitrile,3,3'-(benzylimino)di- (6CI,7CI,8CI). In addition, its molecular formula is C13H15N3 and molecular weight is 213.28. Its systematic name is called 3,3'-(benzylimino)dipropanenitrile.

Physical properties about Propanenitrile,3,3'-[(phenylmethyl)imino]bis- are: (1)ACD/LogP: 1.25; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.24; (4)ACD/LogD (pH 7.4): 1.25; (5)ACD/BCF (pH 5.5): 5.19; (6)ACD/BCF (pH 7.4): 5.24; (7)ACD/KOC (pH 5.5): 112.69; (8)ACD/KOC (pH 7.4): 113.94; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Index of Refraction: 1.541; (13)Molar Refractivity: 62.51 cm3; (14)Molar Volume: 198.8 cm3; (15)Surface Tension: 48.6 dyne/cm; (16)Density: 1.072 g/cm3; (17)Flash Point: 195.3 °C; (18)Enthalpy of Vaporization: 68.45 kJ/mol; (19)Boiling Point: 429.3 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: N#CCCN(CCC#N)Cc1ccccc1
(2)InChI: InChI=1/C13H15N3/c14-8-4-10-16(11-5-9-15)12-13-6-2-1-3-7-13/h1-3,6-7H,4-5,10-12H2
(3)InChIKey: WWSYLVQUYMYQBU-UHFFFAOYAC