4-CYANO-4-PHENYLPIPERIDINE HYDROCHLORIDE

The 4-Piperidinecarbonitrile,4-phenyl-, hydrochloride (1:1), with the CAS registry number 51304-58-6 and EINECS registry number 257-124-5, has the systematic name and IUPAC name of 4-phenylpiperidine-4-carbonitrile hydrochloride. It is a kind of white to off-white crystalline powder. And the molecular formula of the chemical is C₁₂H₁₅ClN₂.

The characteristics of 4-Piperidinecarbonitrile,4-phenyl-, hydrochloride (1:1) are as followings: (1)ACD/LogP: 1.48; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.49; (4)ACD/LogD (pH 7.4): -0.17; (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): 3.4; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 27.03 Å² ; (13)Flash Point: 162.2 °C; (14)Enthalpy of Vaporization: 58.86 kJ/mol; (15)Boiling Point: 344.6 °C at 760 mmHg; (16)Vapour Pressure: 6.52E-05 mmHg at 25°C.

Uses of 4-Piperidinecarbonitrile,4-phenyl-, hydrochloride (1:1): It can react with di(tert-butyl) carbonate to produce N-(tert-butoxycarbonyl)-4-phenyl-4-cyanopiperidine. This reaction will need reagent Et₃N, and the menstruum CH₂Cl₂. And the yield is about 99%.

You should be cautious while dealing with this chemical. It is harmful by inhalation, in contact with skin and if swallowed, and it also irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Avoid contact with skin and eyes; Wear suitable protective clothing, gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Cl.N#CC2(c1ccccc1)CCNCC2
(2)InChI: InChI=1/C12H14N2.ClH/c13-10-12(6-8-14-9-7-12)11-4-2-1-3-5-11;/h1-5,14H,6-9H2;1H
(3)InChIKey: CQPHZBOPSZGTJM-UHFFFAOYAX