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60207-22-9

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Basic Information
CAS No.: 60207-22-9
Name: 4-[2-(BROMOMETHYL)-1,3-DIOXOLAN-2-YL]BENZONITRILE
Article Data: 3
Molecular Structure:
Molecular Structure of 60207-22-9 (4-[2-(BROMOMETHYL)-1,3-DIOXOLAN-2-YL]BENZONITRILE)
Formula: C11H10BrNO2
Molecular Weight: 268.11
Synonyms: 2-(Bromomethyl)-2-(4-cyanophenyl)-1,3-dioxolane;4-[2-(Bromomethyl)-1,3-dioxolan-2-yl]benzonitrile;
Density: 1.54 g/cm3
Melting Point: 96℃
Boiling Point: 379.6 °C at 760 mmHg
Flash Point: 183.4 °C
Hazard Symbols: R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.; R34:Causes burns.;
Risk Codes:  C:Corrosive;
">  C:Corrosive;
PSA: 42.25000
LogP: 2.15278
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Specification

The Benzonitrile,4-[2-(bromomethyl)-1,3-dioxolan-2-yl]-, with the CAS registry number 60207-22-9, is also known as 2-(Bromomethyl)-2-(4-cyanophenyl)-1,3-dioxolane. It belongs to the product category of Benzene series. This chemical's molecular formula is C11H10BrNO2 and molecular weight is 268.11. What's more, its systematic name is 4-[2-(Bromomethyl)-1,3-dioxolan-2-yl]benzonitrile.

Physical properties of Benzonitrile,4-[2-(bromomethyl)-1,3-dioxolan-2-yl]- are: (1)ACD/LogP: 2.23; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.23; (4)ACD/LogD (pH 7.4): 2.23; (5)ACD/BCF (pH 5.5): 28.94; (6)ACD/BCF (pH 7.4): 28.94; (7)ACD/KOC (pH 5.5): 387.06; (8)ACD/KOC (pH 7.4): 387.06; (9)#H bond acceptors: 3; (10) 2 Polar Surface Area: 42.25 Å2; (11)Index of Refraction: 1.596; (12)Molar Refractivity: 59.01 cm3; (13)Molar Volume: 173.2 cm3; (14)Polarizability: 23.39×10-24cm3; (15)Surface Tension: 55 dyne/cm; (16)Density: 1.54 g/cm3; (17)Flash Point: 183.4 °C; (18)Enthalpy of Vaporization: 62.76 kJ/mol; (19)Boiling Point: 379.6 °C at 760 mmHg; (20)Vapour Pressure: 5.79E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc1ccc(cc1)C2(OCCO2)CBr
(2)Std. InChI: InChI=1S/C11H10BrNO2/c12-8-11(14-5-6-15-11)10-3-1-9(7-13)2-4-10/h1-4H,5-6,8H2
(3)Std. InChIKey: UPIQMVADUQYNGB-UHFFFAOYSA-N