The Benzonitrile,5-nitro-2-(1-piperidinyl)-, with the CAS registry number 32188-75-3, has the systematic name of 5-nitro-2-piperidin-1-ylbenzonitrile. It is a kind of irritant chemical, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C12H13N3O2.
The characteristics of Benzonitrile,5-nitro-2-(1-piperidinyl)- are as followings: (1)ACD/LogP: 2.65; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.65; (4)ACD/LogD (pH 7.4): 2.65; (5)ACD/BCF (pH 5.5): 61; (6)ACD/BCF (pH 7.4): 61; (7)ACD/KOC (pH 5.5): 659.98; (8)ACD/KOC (pH 7.4): 659.98; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 72.85 Å2; (13)Index of Refraction: 1.602; (14)Molar Refractivity: 62.34 cm3; (15)Molar Volume: 181.5 cm3; (16)Polarizability: 24.71×10-24cm3; (17)Surface Tension: 60.1 dyne/cm; (18)Density: 1.27 g/cm3; (19)Flash Point: 204.7 °C; (20)Enthalpy of Vaporization: 66.79 kJ/mol; (21)Boiling Point: 414.9 °C at 760 mmHg; (22)Vapour Pressure: 4.3E-07 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: [O-][N+](=O)c1cc(C#N)c(cc1)N2CCCCC2
(2)InChI: InChI=1/C12H13N3O2/c13-9-10-8-11(15(16)17)4-5-12(10)14-6-2-1-3-7-14/h4-5,8H,1-3,6-7H2
(3)InChIKey: AFQKJSKHZCXGLQ-UHFFFAOYAH
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