Benzonitrile,3-(1-pyrrolidinyl)- supplier

Name
3-PYRROLIDIN-1-YLBENZONITRILE
EINECS
CAS No. 175696-73-8
Article Data5
CAS DataBase
Density 1.12 g/cm³
Solubility
Melting Point 84 °C
Formula C₁₁H₁₂N₂
Boiling Point 316.8 °C at 760 mmHg
Molecular Weight 172.23
Flash Point 139 °C
Transport Information
Appearance
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;
PSA 27.03000
LogP 2.22348

Benzonitrile,3-(1-pyrrolidinyl)- 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

Product Name

3-PYRROLIDIN-1-YLBENZONITRILE

Benzonitrile,3-(1-pyrrolidinyl)- Specification

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