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| CAS No.: | 112809-27-5 |
|---|---|
| Name: | 4-(4-CYANOBENZYL)-1,2,4-TRIAZOLE |
| Molecular Structure: | |
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| Formula: | C10H8N4 |
| Molecular Weight: | 184.2 |
| Synonyms: | 1-(4-Cyanobenzyl)-1,3,4-triazole; |
| Density: | 1.19 g/cm3 |
| Boiling Point: | 412.1 °C at 760mmHg |
| Flash Point: | 203 °C |
| PSA: | 54.50000 |
| LogP: | 1.19808 |
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Specification
The Benzonitrile,4-(4H-1,2,4-triazol-4-ylmethyl)-, with the CAS registry number112809-27-5, is also known as 4-(4-Cyanobenzyl)-1,2,4-triazole. This chemical's molecular formula is C10H8N4 and molecular weight is 184.2. What's more, its systematic name is called 4-(1,2,4-Triazol-4-ylmethyl)benzonitrile.
Physical properties about Benzonitrile,4-(4H-1,2,4-triazol-4-ylmethyl)- are: (1)ACD/LogP: 0.35; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.35; (4)ACD/LogD (pH 7.4): 0.35; (5)#H bond acceptors: 4; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 2; (8)Polar Surface Area: 54.5 Å2; (9)Index of Refraction: 1.642; (10)Molar Refractivity: 55.51 cm3; (11)Molar Volume: 153.5 cm3; (12)Polarizability: 22×10-24 cm3; (13)Surface Tension: 51.6 dyne/cm; (14)Density: 1.19 g/cm3; (15)Flash Point: 203 °C; (16)Enthalpy of Vaporization: 66.47 kJ/mol; (17)Boiling Point: 412.1 °C at 760 mmHg; (18)Vapour Pressure: 5.31E-07 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: N#Cc2ccc(Cn1cnnc1)cc2
(2) InChI: InChI=1/C10H8N4/c11-5-9-1-3-10(4-2-9)6-14-7-12-13-8-14/h1-4,7-8H,6H2
(3) InChIKey: BCSZNBYWPPFADT-UHFFFAOYAA