N-CYANOMETHYLPIPERIDINE

The 1-Piperidineacetonitrile is an organic compound with the formula C₇H₁₂N₂. The IUPAC name of this chemical is 2-Piperidin-1-ylacetonitrile. With the CAS registry number 3010-03-5, it is also named as Piperidin-1-ylacetonitrile. Besides, it is clear colorless to yellow liquid after melting, which should be stored in a cool, dry place.

Physical properties about 1-Piperidineacetonitrile are: (1)ACD/LogP: 0.80; (2)ACD/LogD (pH 5.5): 0.55; (3)ACD/LogD (pH 7.4): 0.8; (4)ACD/BCF (pH 5.5): 1.34; (5)ACD/BCF (pH 7.4): 2.37; (6)ACD/KOC (pH 5.5): 36.42; (7)ACD/KOC (pH 7.4): 64.28; (8)#H bond acceptors: 2 ; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 27.03 Å²; (11)Index of Refraction: 1.47; (12)Molar Refractivity: 35.86 cm³; (13)Molar Volume: 128.4 cm³; (14)Polarizability: 14.21×10^-24 cm³; (15)Surface Tension: 36.8 dyne/cm; (16)Density: 0.966 g/cm³; (17)Flash Point: 73.7 °C; (18)Enthalpy of Vaporization: 43.87 kJ/mol; (19)Boiling Point: 202.5 °C at 760 mmHg; (20)Vapour Pressure: 0.292 mmHg at 25 °C.

Preparation: this chemical can be prepared by 4,5-Dichloro-3,6-dioxo-cyclohexa-1,4-diene-1,2-dicarbonitrile and 1-Methyl-piperidine. This reaction will need reagents LiClO₄, trimethylsilyl cyanide and solvent benzene. The reaction time is 4 hours with reaction temperature of 80 °C. The yield is about 40%.

Uses of 1-Piperidineacetonitrile: it can be used to produce 2-Piperidin-1-ylmethyl-pyridine at temperature of 155 °C. It will need reagent cobaltocene and solvent tetrahydrofuran with reaction time of 3.5 hours. The yield is about 80%.

When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation, in contact with skin and if swallowed. Besides, this chemical causes burns. When you are 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 case of accident or if you feel unwell, seek medical advice immediately (show label where possible). Do not breathe gas/fumes/vapor/spray (appropriate wording to be specified by the manufacturer).

You can still convert the following datas into molecular structure:
(1)InChI: InChI=1/C7H12N2/c8-4-7-9-5-2-1-3-6-9/h1-3,5-7H2
(2)InChIKey: CLVBVRODHJFTGF-UHFFFAOYAQ
(3)Std. InChI: InChI=1S/C7H12N2/c8-4-7-9-5-2-1-3-6-9/h1-3,5-7H2
(4)Std. InChIKey: CLVBVRODHJFTGF-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intravenous	89mg/kg (89mg/kg)		U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#00637,
mouse	LDLo	subcutaneous	58mg/kg (58mg/kg)		Archives Internationales de Pharmacodynamie et de Therapie. Vol. 12, Pg. 447, 1904.