BENZYL 4-ISOCYANATOTETRAHYDRO-1(2H)-PYRIDINECARBOXYLATE

The 1-Piperidinecarboxylicacid, 4-isocyanato-, phenylmethyl ester, with the CAS registry number of 220394-91-2, is also known as Benzyl 4-isocyanatotetrahydro-1(2H)-pyridinecarboxylate. It belongs to the product categories of Isocyanates; Pyrans, Piperidines & Piperazines; Pyrans, Piperidines & Piperazines. This chemical's molecular formula is C₁₄H₁₆N₂O₃ and molecular weight is 260.29. What's more, its systematic name is Benzyl 4-isocyanatopiperidine-1-carboxylate.

Physical properties about 1-Piperidinecarboxylicacid, 4-isocyanato-, phenylmethyl ester are: (1)ACD/LogP: 2.77; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.77; (4)ACD/LogD (pH 7.4): 2.77; (5)ACD/BCF (pH 5.5): 75.32; (6)ACD/BCF (pH 7.4): 75.32; (7)ACD/KOC (pH 5.5): 767.57; (8)ACD/KOC (pH 7.4): 767.57; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 58.97 Å²; (13)Index of Refraction: 1.576; (14)Molar Refractivity: 72.07 cm³; (15)Molar Volume: 217.5 cm³; (16)Polarizability: 28.57×10^-24 cm³; (17)Surface Tension: 47 dyne/cm; (18)Density: 1.19 g/cm³; (19)Flash Point: 189.7 °C; (20)Enthalpy of Vaporization: 63.94 kJ/mol; (21)Boiling Point: 390 °C at 760 mmHg; (22)Vapour Pressure: 2.73E-06 mmHg at 25 °C.

When you are using this chemical, please be cautious about it as the following: as a chemical, it is irritating to eyes, respiratory system and skin. During using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. In addition, it is harmful by inhalation, in contact with skin and if swallowed.

You can still convert the following data into molecular structure:
(1) SMILES: O=C(OCc1ccccc1)N2CCC(/N=C=O)CC2
(2) InChI: InChI=1/C14H16N2O3/c17-11-15-13-6-8-16(9-7-13)14(18)19-10-12-4-2-1-3-5-12/h1-5,13H,6-10H2
(3) InChIKey: JBQXPARAPVCGFW-UHFFFAOYAN