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91066-47-6

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Basic Information
CAS No.: 91066-47-6
Name: 5-(CHLOROMETHYL)-3-(3,4-DIMETHOXYPHENYL)-1,2,4-OXADIAZOLE
Molecular Structure:
Molecular Structure of 91066-47-6 (5-(CHLOROMETHYL)-3-(3,4-DIMETHOXYPHENYL)-1,2,4-OXADIAZOLE)
Formula: C11H11ClN2O3
Molecular Weight: 254.673
Synonyms: 1,2,4-oxadiazole, 5-(chloromethyl)-3-(3,4-dimethoxyphenyl)-
Density: 1.275g/cm3
Boiling Point: 383.6 °C at 760 mmHg
Flash Point: 185.8 °C
PSA: 57.38000
LogP: 2.49260
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Specification

The 1,2,4-Oxadiazole,5-(chloromethyl)-3-(3,4-dimethoxyphenyl)-, with CAS registry number 91066-47-6, has the systematic name of 5-(chloromethyl)-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole. And its IUPAC name is the same one. The chemical formula of this chemical is C11H11ClN2O3.

Physical properties of 1,2,4-Oxadiazole,5-(chloromethyl)-3-(3,4-dimethoxyphenyl)-: (1)ACD/LogP: 2.75; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.75; (4)ACD/LogD (pH 7.4): 2.75; (5)ACD/BCF (pH 5.5): 72.49; (6)ACD/BCF (pH 7.4): 72.49; (7)ACD/KOC (pH 5.5): 746.77; (8)ACD/KOC (pH 7.4): 746.77; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 57.38 Å2; (13)Index of Refraction: 1.537; (14)Molar Refractivity: 62.44 cm3; (15)Molar Volume: 199.6 cm3; (16)Polarizability: 24.75×10-24cm3; (17)Surface Tension: 43 dyne/cm; (18)Density: 1.275 g/cm3; (19)Flash Point: 185.8 °C; (20)Enthalpy of Vaporization: 60.74 kJ/mol; (21)Boiling Point: 383.6 °C at 760 mmHg; (22)Vapour Pressure: 9.62E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: ClCc1nc(no1)c2cc(OC)c(OC)cc2
(2)InChI: InChI=1/C11H11ClN2O3/c1-15-8-4-3-7(5-9(8)16-2)11-13-10(6-12)17-14-11/h3-5H,6H2,1-2H3
(3)InChIKey: PROALHWGUKNCJY-UHFFFAOYAL
(4)Std. InChI: InChI=1S/C11H11ClN2O3/c1-15-8-4-3-7(5-9(8)16-2)11-13-10(6-12)17-14-11/h3-5H,6H2,1-2H3
(5)Std. InChIKey: PROALHWGUKNCJY-UHFFFAOYSA-N