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50789-45-2

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Basic Information
CAS No.: 50789-45-2
Name: 3-PHENOXYBENZONITRILE
Article Data: 19
Cas Database
Molecular Structure:
Molecular Structure of 50789-45-2 (3-PHENOXYBENZONITRILE)
Formula: C13H9NO
Molecular Weight: 195.221
Synonyms: Benzonitrile,m-phenoxy- (6CI,7CI);3-Cyanodiphenyl ether;3-Phenoxybenzonitrile;m-Phenoxybenzonitrile;
Density: 1.17 g/cm3
Boiling Point: 310.7 °C at 760 mmHg
Flash Point: 131 °C
Hazard Symbols: IrritantXi
PSA: 33.02000
LogP: 3.35058
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Specification

This chemical is called Benzonitrile, 3-phenoxy-, and its systematic name is 3-phenoxybenzonitrile. With the molecular formula of C13H9NO, its molecular weight is 195.22. The CAS registry number of this chemical is 50789-45-2. Additionally, its product category is Aromatic Nitriles.

Other characteristics of the Benzonitrile, 3-phenoxy- can be summarised as followings: (1)ACD/LogP: 4.01; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 2; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 2; (6)Polar Surface Area: 33.02 Å2; (7)Index of Refraction: 1.61; (8)Molar Refractivity: 57.76 cm3; (9)Molar Volume: 166.5 cm3; (10)Polarizability: 22.9×10-24cm3; (11)Surface Tension: 51.1 dyne/cm; (12)Density: 1.17 g/cm3; (13)Flash Point: 131 °C; (14)Enthalpy of Vaporization: 55.16 kJ/mol; (15)Boiling Point: 310.7 °C at 760 mmHg; (16)Vapour Pressure: 0.00059 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
1.SMILES: N#Cc2cc(Oc1ccccc1)ccc2
2.InChI: InChI=1/C13H9NO/c14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12/h1-9H
3.InChIKey: IBUQEIIFTPFARK-UHFFFAOYAB