Basic information
- Name:
1,2,4-Oxadiazole,5-(chloromethyl)-3-(2-chlorophenyl)-
- CAS No.:
50737-32-1
- Molecular Structure:
- Formula:
- C9H6Cl2N2O
- Molecular Weight:
- 229.0627
- Synonyms:
- 1,2,4-Oxadiazole,5-(chloromethyl)-3-(o-chlorophenyl)- (7CI);5-Chloromethyl-3-(2-chloro-phenyl)-[1,2,4]oxadiazole;
- Density:
- 1.4 g/cm3
- Boiling Point:
- 352.6 °C at 760 mmHg
- Flash Point:
- 167.1 °C
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Specification
The 1,2,4-Oxadiazole,5-(chloromethyl)-3-(2-chlorophenyl)-, with the CAS registry number 50737-32-1, is also known as 5-Chloromethyl-3-(2-chloro-phenyl)-[1,2,4]oxadiazole. This chemical's molecular formula is C9H6Cl2N2O and molecular weight is 229.0627. What's more, both its IUPAC name and systematic name are the same which is called 5-(Chloromethyl)-3-(2-chlorophenyl)-1,2,4-oxadiazole.
Physical properties about1,2,4-Oxadiazole,5-(chloromethyl)-3-(2-chlorophenyl)- are: (1)ACD/LogP: 2.69; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.69; (4)ACD/LogD (pH 7.4): 2.69; (5)ACD/BCF (pH 5.5): 64.69; (6)ACD/BCF (pH 7.4): 64.69; (7)ACD/KOC (pH 5.5): 688.38; (8)ACD/KOC (pH 7.4): 688.38; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 38.92 Å2; (13)Index of Refraction: 1.574; (14)Molar Refractivity: 53.98 cm3; (15)Molar Volume: 163.6 cm3; (16)Polarizability: 21.4×10-24cm3; (17)Surface Tension: 49.5 dyne/cm; (18)Density: 1.4 g/cm3; (19)Flash Point: 167.1 °C; (20)Enthalpy of Vaporization: 57.39 kJ/mol; (21)Boiling Point: 352.6 °C at 760 mmHg; (22)Vapour Pressure: 7.7E-05 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: Clc1ccccc1c2nc(on2)CCl
(2) InChI: InChI=1/C9H6Cl2N2O/c10-5-8-12-9(13-14-8)6-3-1-2-4-7(6)11/h1-4H,5H2
(3) InChIKey: PUZWQESMXKKSGC-UHFFFAOYAE
