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CAS No.: | 170701-81-2 |
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Name: | 1,4-Bis(phenylmethyl)-2-piperazinecarbonitrile |
Article Data: | 5 |
Molecular Structure: | |
Formula: | C19H21N3 |
Molecular Weight: | 291.396 |
Synonyms: | 1,4-Bis(phenylmethyl)-2-piperazinecarbonitrile;1,4-Dibenzylpiperazine-2-carbonitrile; |
Density: | 1.15 g/cm3 |
Boiling Point: | 447.223 °C at 760 mmHg |
Flash Point: | 191.583 °C |
PSA: | 30.27000 |
LogP: | 2.77238 |
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The 2-Piperazinecarbonitrile,1,4-bis(phenylmethyl)-, with the CAS registry number 170701-81-2, is also known as 1,4-Bis(phenylmethyl)-2-piperazinecarbonitrile. This chemical's molecular formula is C19H21N3 and molecular weight is 291.39. What's more, its systematic name is 1,4-Dibenzylpiperazine-2-carbonitrile.
Physical properties of 2-Piperazinecarbonitrile,1,4-bis(phenylmethyl)- are: (1)ACD/LogP: 3.53; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 4; (6)ACD/BCF (pH 7.4): 24; (7)ACD/KOC (pH 5.5): 54; (8)ACD/KOC (pH 7.4): 329; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 30.27 Å2; (13)Index of Refraction: 1.625; (14)Molar Refractivity: 89.519 cm3; (15)Molar Volume: 253.301 cm3; (16)Polarizability: 35.488×10-24 cm3; (17)Surface Tension: 54.568 dyne/cm; (18)Density: 1.15 g/cm3; (19)Flash Point: 191.583 °C; (20)Enthalpy of Vaporization: 70.552 kJ/mol; (21)Boiling Point: 447.223 °C at 760 mmHg.
You can still convert the following datas into molecular structure:
(1)SMILES: N#CC2N(Cc1ccccc1)CCN(C2)Cc3ccccc3
(2)InChI: InChI=1S/C19H21N3/c20-13-19-16-21(14-17-7-3-1-4-8-17)11-12-22(19)15-18-9-5-2-6-10-18/h1-10,19H,11-12,14-16H2
(3)InChIKey: UICMCANVSAQMRW-UHFFFAOYSA-N