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16728-92-0

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Basic Information
CAS No.: 16728-92-0
Name: 3-[BENZYL-(2-CYANO-ETHYL)-AMINO]-PROPIONITRILE
Article Data: 5
Molecular Structure:
Molecular Structure of 16728-92-0 (3-[BENZYL-(2-CYANO-ETHYL)-AMINO]-PROPIONITRILE)
Formula: C11H11N3
Molecular Weight: 185.228
Synonyms: Acetonitrile,(benzylimino)di- (8CI);
Density: 1.117 g/cm3
Boiling Point: 375.2 °C at 760 mmHg
Flash Point: 171.2 °C
PSA: 50.82000
LogP: 2.31596
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Specification

The Acetonitrile, 2,2'-[(phenylmethyl)imino]bis-, with the CAS registry number 16728-92-0, is also known as Acetonitrile, (benzylimino)di-. This chemical's molecular formula is C11H11N3 and molecular weight is 185.2251. What's more, its IUPAC name is 2,2'-(Benzylimino)diacetonitrile. 

Physical properties about Acetonitrile, 2,2'-[(phenylmethyl)imino]bis- are: (1)ACD/LogP: 1.73; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.73; (4)ACD/LogD (pH 7.4): 1.73; (5)ACD/BCF (pH 5.5): 12.24; (6)ACD/BCF (pH 7.4): 12.24; (7)ACD/KOC (pH 5.5): 209.06; (8)ACD/KOC (pH 7.4): 209.06; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 50.82 Å2; (13)Index of Refraction: 1.555; (14)Molar Refractivity: 53.24 cm3; (15)Molar Volume: 165.7 cm3; (16)Polarizability: 21.1×10-24cm3; (17)Surface Tension: 52.1 dyne/cm; (18)Density: 1.117 g/cm3; (19)Flash Point: 171.2 °C; (20)Enthalpy of Vaporization: 62.27 kJ/mol; (21)Boiling Point: 375.2 °C at 760 mmHg; (22)Vapour Pressure: 7.92E-06 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: N#CCN(CC#N)Cc1ccccc1
(2) InChI: InChI=1/C11H11N3/c12-6-8-14(9-7-13)10-11-4-2-1-3-5-11/h1-5H,8-10H2
(3) InChIKey: XGGCCZTWTQDLQH-UHFFFAOYAY