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Name |
1,2,4-Oxadiazole,5-(chloromethyl)-3-(3,4-dimethoxyphenyl)- |
EINECS | N/A |
CAS No. | 91066-47-6 | Density | 1.275g/cm3 |
PSA | 57.38000 | LogP | 2.49260 |
Solubility | N/A | Melting Point |
N/A |
Formula | C11H11ClN2O3 | Boiling Point | 383.6 °C at 760 mmHg |
Molecular Weight | 254.673 | Flash Point | 185.8 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
1,2,4-oxadiazole, 5-(chloromethyl)-3-(3,4-dimethoxyphenyl)- |
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