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Basic Information
CAS No.: 175696-73-8
Name: 3-PYRROLIDIN-1-YLBENZONITRILE
Molecular Structure:
Molecular Structure of 175696-73-8 (3-PYRROLIDIN-1-YLBENZONITRILE)
Formula: C11H12N2
Molecular Weight: 172.23
Synonyms: 3-(Pyrrolidin-1-yl)benzonitrile;3-Pyrrolidinobenzonitrile;N-(3-Cyanophenyl)pyrrolidine;3-pyrrolidin-1-ylbenzonitrile;
Density: 1.12 g/cm3
Melting Point: 84 °C
Boiling Point: 316.8 °C at 760 mmHg
Flash Point: 139 °C
Hazard Symbols: IrritantXi
Risk Codes:  Xi:Irritant;
">  Xi:Irritant;
PSA: 27.03000
LogP: 2.22348
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Specification

The Benzonitrile,3-(1-pyrrolidinyl)-, with the CAS registry number 175696-73-8, has the systematic name of 3-pyrrolidin-1-ylbenzonitrile. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C11H12N2.

The characteristics of Benzonitrile,3-(1-pyrrolidinyl)- are as followings: (1)ACD/LogP: 1.87; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 2; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 1; (6)Polar Surface Area: 27.03 Å2; (7)Index of Refraction: 1.588; (8)Molar Refractivity: 51.67 cm3; (9)Molar Volume: 153.4 cm3; (10)Polarizability: 20.48×10-24cm3; (11)Surface Tension: 50.1 dyne/cm; (12)Density: 1.12 g/cm3; (13)Flash Point: 139 °C; (14)Enthalpy of Vaporization: 55.82 kJ/mol; (15)Boiling Point: 316.8 °C at 760 mmHg; (16)Vapour Pressure: 0.000401 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: N#Cc1cccc(c1)N2CCCC2
(2)InChI: InChI=1/C11H12N2/c12-9-10-4-3-5-11(8-10)13-6-1-2-7-13/h3-5,8H,1-2,6-7H2
(3)InChIKey: UMJBSSQWHKPDJF-UHFFFAOYAM