2-(PYRROLIDIN-1-YLMETHYL)BENZONITRILE

The CAS registry number of Benzonitrile,2-(1-pyrrolidinylmethyl)- is 135277-07-5. This chemical's molecular formula is C₁₂H₁₄N₂ and molecular weight is 186.253. What's more, its systematic name is called 2-(Pyrrolidin-1-ylmethyl)benzonitrile.

Physical properties about Benzonitrile,2-(1-pyrrolidinylmethyl)- are: (1)ACD/LogP: 1.63; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.38; (4)ACD/LogD (pH 7.4): -0.16; (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): 2.97; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 27.03 Å²; (13)Index of Refraction: 1.577; (14)Molar Refractivity: 56.3 cm³; (15)Molar Volume: 169.8 cm³; (16)Polarizability: 22.32×10^-24 cm³; (17)Surface Tension: 48.5 dyne/cm; (18)Density: 1.09 g/cm³; (19)Flash Point: 117.1 °C; (20)Enthalpy of Vaporization: 52.78 kJ/mol; (21)Boiling Point: 288.6 °C at 760 mmHg; (22)Vapour Pressure: 0.00232 mmHg at 25 °C.

Preparation of Benzonitrile,2-(1-pyrrolidinylmethyl)-: this chemical can be prepared by 2-bromomethyl-benzonitrile with pyrrolidine. This reaction needs solvent diethyl ether for 8 hours. The yield is 88 %. The reaction equation is as followed:

Uses of Benzonitrile,2-(1-pyrrolidinylmethyl)-: it can be used to produce other chemicals. For example, it is used to produce 2-(1-Pyrrolidinyl-methyl)benzamid. The reaction occurs with reagent conc. H₂SO₄ at 130 ℃ for 15 min. The yield is 91 %. The reaction equation is as followed:

You can still convert the following datas into molecular structure:
(1) SMILES: N#Cc1ccccc1CN2CCCC2
(2) InChI: InChI=1/C12H14N2/c13-9-11-5-1-2-6-12(11)10-14-7-3-4-8-14/h1-2,5-6H,3-4,7-8,10H2
(3) InChIKey: SGOHCCLAFSXLCP-UHFFFAOYAJ