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957065-96-2

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Basic Information
CAS No.: 957065-96-2
Name: 2-(3-Bromophenyl)-5-(tert-butyl)-1,3,4-oxadiazole
Article Data: 2
Molecular Structure:
Molecular Structure of 957065-96-2 (2-(3-Bromophenyl)-5-(tert-butyl)-1,3,4-oxadiazole)
Formula: C12H13BrN2O
Molecular Weight: 281.152
Synonyms: 2-(3-Bromophenyl)-5-(tert-butyl)-1,3,4-oxadiazole;
Density: 1.359 g/cm3
Boiling Point: 362.4 °C at 760 mmHg
Flash Point: 173 °C
Hazard Symbols: IrritantXi
PSA: 38.92000
LogP: 3.79660
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Specification

The 1,3,4-Oxadiazole,2-(3-bromophenyl)-5-(1,1-dimethylethyl)- has the CAS registry number 957065-96-2. It belongs to the product categories of Classes of Azoles; Blocks; Bromides. This chemical's molecular formula is C12H13BrN2O and molecular weight is 281.15. What's more, its systematic name is 2-(3-Bromophenyl)-5-tert-butyl-1,3,4-oxadiazole. This chemical is irritant, and may cause inflammation to the skin or other mucous membranes.

Physical properties of 1,3,4-Oxadiazole,2-(3-bromophenyl)-5-(1,1-dimethylethyl)- are: (1)ACD/LogP: 2.77; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.77; (4)ACD/LogD (pH 7.4): 2.77; (5)#H bond acceptors: 3; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 2; (8)Polar Surface Area: 38.92 Å2; (9)Index of Refraction: 1.545; (10)Molar Refractivity: 65.4 cm3; (11)Molar Volume: 206.8 cm3; (12)Polarizability: 25.92×10-24 cm3; (13)Surface Tension: 40.3 dyne/cm; (14)Density: 1.359 g/cm3; (15)Flash Point: 173 °C; (16)Enthalpy of Vaporization: 58.44 kJ/mol; (17)Boiling Point: 362.4 °C at 760 mmHg; (18)Vapour Pressure: 4.05E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)(C)c1nnc(o1)c2cccc(c2)Br
(2)InChI: InChI=1S/C12H13BrN2O/c1-12(2,3)11-15-14-10(16-11)8-5-4-6-9(13)7-8/h4-7H,1-3H3
(3)InChIKey: PJHHEWRHJXZUJR-UHFFFAOYSA-N