1-(3-CYANOBENZYL)PIPERAZINE

The Benzonitrile,3-(1-piperazinylmethyl)-, with the CAS registry number 203047-38-5, is also known as 1-(3-Cyanobenzyl)piperazine. This chemical's molecular formula is C₁₂H₁₅N₃ and molecular weight is 201.27. What's more, its systematic name is called 3-(Piperazin-1-ylmethyl)benzonitrile.

Physical properties about Benzonitrile,3-(1-piperazinylmethyl)- are: (1) ACD/LogP: 0.79; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): -2.16; (4) ACD/LogD (pH 7.4): -0.82; (5) ACD/BCF (pH 5.5): 1; (6) ACD/BCF (pH 7.4): 1; (7) ACD/KOC (pH 5.5): 1; (8) ACD/KOC (pH 7.4): 1.58; (9) #H bond acceptors: 3; (10) #H bond donors: 1; (11) #Freely Rotating Bonds: 2; (12) Polar Surface Area: 30.27 Å²; (13) Index of Refraction: 1.59; (14) Molar Refractivity: 59.96 cm³; (15) Molar Volume: 177.5 cm³; (16) Surface Tension: 51.9 dyne/cm; (17) Density: 1.13 g/cm³; (18) Flash Point: 159.2 °C; (19) Enthalpy of Vaporization: 58.31 kJ/mol; (20) Boiling Point: 339.7 °C at 760 mmHg; (21) Vapour Pressure: 9.05E-05 mmHg at 25 °C.

When you are dealing with this chemical, you should be very careful. This chemical is irritating to eyes, respiratory system and skin. It is harmful by inhalation, in contact with skin and if swallowed. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: N#Cc1cc(ccc1)CN2CCNCC2
(2) InChI: InChI=1/C12H15N3/c13-9-11-2-1-3-12(8-11)10-15-6-4-14-5-7-15/h1-3,8,14H,4-7,10H2
(3) InChIKey: XDYXEYUQBGLAOZ-UHFFFAOYAX