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57238-76-3

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Basic Information
CAS No.: 57238-76-3
Name: 5-(CHLOROMETHYL)-3-(4-METHOXYPHENYL)-1,2,4-OXADIAZOLE
Article Data: 10
Molecular Structure:
Molecular Structure of 57238-76-3 (5-(CHLOROMETHYL)-3-(4-METHOXYPHENYL)-1,2,4-OXADIAZOLE)
Formula: C10H9ClN2O2
Molecular Weight: 224.647
Synonyms: 5-(CHLOROMETHYL)-3-(4-METHOXYPHENYL)-1,2,4-OXADIAZOLE;AKOS BB-7029;BUTTPARK 97\16-92
Density: 1.278 g/cm3
Melting Point: 52 °C
Boiling Point: 354.9 °C at 760 mmHg
Flash Point: 168.4 °C
Hazard Symbols: R36/37/38:Irritating to eyes, respiratory system and skin.;
Risk Codes:  Xi:Irritant;
">  Xi:Irritant;
PSA: 48.15000
LogP: 2.48400
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Specification

The 1,2,4-Oxadiazole,5-(chloromethyl)-3-(4-methoxyphenyl)- has CAS registry number 57238-76-3. This chemical's molecular formula is C10H9ClN2O2 and molecular weight is 224.64. What's more, its IUPAC name is 5-(chloromethyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole.

Physical properties of 1,2,4-Oxadiazole,5-(chloromethyl)-3-(4-methoxyphenyl)- are: (1)ACD/LogP: 2.68; (2)# of Rule of 5 Violations: 0 ; (3)#H bond acceptors: 4; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 3; (6)Polar Surface Area: 48.15 Å2; (7)Index of Refraction: 1.547; (8)Molar Refractivity: 55.77 cm3; (9)Molar Volume: 175.6 cm3; (10)Polarizability: 22.1×10-24cm3; (11)Surface Tension: 44.9 dyne/cm; (12)Density: 1.278 g/cm3; (13)Flash Point: 168.4 °C; (14)Enthalpy of Vaporization: 57.63 kJ/mol; (15)Boiling Point: 354.9 °C at 760 mmHg; (16)Vapour Pressure: 6.63E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: ClCc1nc(no1)c2ccc(OC)cc2
(2)Std. InChI: InChI=1S/C10H9ClN2O2/c1-14-8-4-2-7(3-5-8)10-12-9(6-11)15-13-10/h2-5H,6H2,1H3
(3)Std. InChIKey: DNEALSFRYSYSDL-UHFFFAOYSA-N