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CAS No.: | 175696-73-8 |
---|---|
Name: | 3-PYRROLIDIN-1-YLBENZONITRILE |
Article Data: | 5 |
Molecular Structure: | |
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: | Xi |
Risk Codes: | Xi:Irritant; "> Xi:Irritant; |
PSA: | 27.03000 |
LogP: | 2.22348 |
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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