Pyrrolidine,1-(2-methyl-4-nitrophenyl)- (67828-58-4)

The IUPAC name of 1-(2-Methyl-4-nitrophenyl)pyrrolidine is 1-(2-Methyl-4-nitrophenyl)pyrrolidine. With the CAS registry number 67828-58-4, it is also named as 5-Nitro-2-(1-pyrrolidinyl)toluene. The product's category is Pyrrole & Pyrrolidine & Pyrroline. In addition, its molecular formula is C₁₁H₁₄N₂O₂ and molecular weight is 206.24.

The other characteristics of this product can be summarized as: (1)EINECS: 267-279-0; (2)ACD/LogP: 3.33; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 3.33; (5)ACD/LogD (pH 7.4): 3.33; (6)ACD/BCF (pH 5.5): 198.4; (7)ACD/BCF (pH 7.4): 198.44; (8)ACD/KOC (pH 5.5): 1535.18; (9)ACD/KOC (pH 7.4): 1535.5; (10)H bond acceptors: 4; (11)H bond donors: 0; (12)Freely Rotating Bonds: 2; (13)Polar Surface Area: 49.06 Å²; (14)Index of Refraction: 1.586; (15)Molar Refractivity: 57.82 cm³; (16)Molar Volume: 172 cm³; (17)Polarizability: 22.92×10^-24cm³; (18)Surface Tension: 49.3 dyne/cm; (19)Density: 1.198 g/cm³; (20)Flash Point: 174.8 °C; (21)Enthalpy of Vaporization: 61.18 kJ/mol; (22)Boiling Point: 365.5 °C at 760 mmHg; (23)Vapour Pressure: 1.56E-05 mmHg at 25 °C.

Preparation of 1-(2-Methyl-4-nitrophenyl)pyrrolidine: this chemical can be prepared by Pyrrolidine, 1-Methyl-3,5-dinitro-1H-pyridin-2-one and Butan-2-one.



This reaction needs Pyridine at temperature of 80 °C. The reaction time is 5 hours. The yield is 98 %.

People can use the following data to convert to the molecule structure.
(1)SMILES:[O-][N+](=O)c1cc(c(cc1)N2CCCC2)C
(2)InChI:InChI=1/C11H14N2O2/c1-9-8-10(13(14)15)4-5-11(9)12-6-2-3-7-12/h4-5,8H,2-3,6-7H2,1H3
(3)InChIKey:GUZLPJVFYLEHSV-UHFFFAOYAC
(4)Std. InChI:InChI=1S/C11H14N2O2/c1-9-8-10(13(14)15)4-5-11(9)12-6-2-3-7-12/h4-5,8H,2-3,6-7H2,1H3
(5)Std. InChIKey:GUZLPJVFYLEHSV-UHFFFAOYSA-N