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115201-42-8

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Basic Information
CAS No.: 115201-42-8
Name: 1-(4-METHOXYBENZYL)-1,2,4-TRIAZOLE
Article Data: 8
Molecular Structure:
Molecular Structure of 115201-42-8 (1-(4-METHOXYBENZYL)-1,2,4-TRIAZOLE)
Formula: C10H11N3O
Molecular Weight: 189.217
Synonyms: 1-(4-Methoxybenzyl)-1,2,4-triazole;1-(4-Methoxybenzyl)-1H-1,2,4-triazole;1-(p-Methoxybenzyl)-1,2,4-triazole;
Density: 1.165 g/cm3
Melting Point: 41.5 °C
Boiling Point: 363.7 °C at 760 mmHg
Flash Point: 173.8 °C
PSA: 39.94000
LogP: 1.33500
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Specification

The 1H-1,2,4-Triazole,1-[(4-methoxyphenyl)methyl]-, with the CAS registry number 115201-42-8, is also known as 1-(4-Methoxybenzyl)-1,2,4-triazole. This chemical's molecular formula is C10H11N3O and molecular weight is 189.21. What's more, its systematic name is 1-(4-methoxybenzyl)-1H-1,2,4-triazole.

Physical properties of 1H-1,2,4-Triazole,1-[(4-methoxyphenyl)methyl]- are: (1)ACD/LogP: 0.88; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 4; (6)ACD/BCF (pH 7.4): 4; (7)ACD/KOC (pH 5.5): 86; (8)ACD/KOC (pH 7.4): 86; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 39.94 Å2; (13)Index of Refraction: 1.59; (14)Molar Refractivity: 54.799 cm3; (15)Molar Volume: 162.369 cm3; (16)Polarizability: 21.724×10-24cm3; (17)Surface Tension: 43.149 dyne/cm; (18)Density: 1.165 g/cm3; (19)Flash Point: 173.779 °C; (20)Enthalpy of Vaporization: 60.983 kJ/mol; (21)Boiling Point: 363.732 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: n1cnn(c1)Cc2ccc(OC)cc2
(2)InChI: InChI=1S/C10H11N3O/c1-14-10-4-2-9(3-5-10)6-13-8-11-7-12-13/h2-5,7-8H,6H2,1H3
(3)InChIKey: SRUVAHBDEGBIEQ-UHFFFAOYSA-N