Basic Information | Post buying leads | Suppliers | Cas Database |
Name |
Benzonitrile,3-(1-pyrrolidinyl)- |
EINECS | N/A |
CAS No. | 175696-73-8 | Density | 1.12 g/cm3 |
PSA | 27.03000 | LogP | 2.22348 |
Solubility | N/A | Melting Point |
84 °C |
Formula | C11H12N2 | Boiling Point | 316.8 °C at 760 mmHg |
Molecular Weight | 172.23 | Flash Point | 139 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes |
Xi:Irritant; |
|
Molecular Structure | Hazard Symbols | Xi | |
Synonyms |
3-(Pyrrolidin-1-yl)benzonitrile;3-Pyrrolidinobenzonitrile;N-(3-Cyanophenyl)pyrrolidine;3-pyrrolidin-1-ylbenzonitrile; |
Article Data | 5 |
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