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| CAS No.: | 85303-89-5 |
|---|---|
| Name: | 3-(2-butylphenyl)-5-(3-methoxyphenyl)-2H-1,2,4-triazole |
| Article Data: | 1 |
| Molecular Structure: | |
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| Formula: | C19H21N3O |
| Molecular Weight: | 307.395 |
| Synonyms: | 1H-1,2,4-Triazole, 3-(2-butylphenyl)-5-(3-methoxyphenyl)-;s-Triazole, 3-(o-butylphenyl)-5-(m-methoxyphenyl)-;3-(2-butylphenyl)-5-(3-methoxyphenyl)-2H-1,2,4-triazole; |
| Density: | 1.119 g/cm3 |
| Boiling Point: | 517.9 °C at 760 mmHg |
| Flash Point: | 183.1 °C |
| PSA: | 50.80000 |
| LogP: | 4.48990 |
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- Total:3 Page 1 of 1 1
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Specification
This chemical is called 3-(o-Butylphenyl)-5-(m-methoxyphenyl)-s-triazole, and it can also be named as s-Triazole, 3-(o-butylphenyl)-5-(m-methoxyphenyl)-. With the molecular formula of C19H21N3O, its molecular weight is 307.39. The CAS registry number of this chemical is 85303-89-5, and its classification code is Reproductive Effect. This chemical is toxic, you should be careful when you use it.
Other characteristics of the 3-(o-Butylphenyl)-5-(m-methoxyphenyl)-s-triazole can be summarised as followings: (1)ACD/LogP: 6.12; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.12; (4)ACD/LogD (pH 7.4): 6.11; (5)ACD/BCF (pH 5.5): 26394.91; (6)ACD/BCF (pH 7.4): 25957.61; (7)ACD/KOC (pH 5.5): 50865.05; (8)ACD/KOC (pH 7.4): 50022.33; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 39.94 Å2; (13)Index of Refraction: 1.581; (14)Molar Refractivity: 91.54 cm3; (15)Molar Volume: 274.6 cm3; (16)Polarizability: 36.29×10-24cm3; (17)Surface Tension: 45.8 dyne/cm; (18)Density: 1.119 g/cm3; (19)Flash Point: 183.1 °C; (20)Enthalpy of Vaporization: 79.03 kJ/mol; (21)Boiling Point: 517.9 °C at 760 mmHg; (22)Vapour Pressure: 7.85E-11 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: n1c(nnc1c2c(cccc2)CCCC)c3cccc(OC)c3
2.InChI: InChI=1/C19H21N3O/c1-3-4-8-14-9-5-6-12-17(14)19-20-18(21-22-19)15-10-7-11-16(13-15)23-2/h5-7,9-13H,3-4,8H2,1-2H3,(H,20,21,22) 3.InChIKey: XBYGUXKVAJQXEO-UHFFFAOYAH