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| CAS No.: | 18489-25-3 |
|---|---|
| Name: | 5-Benzyl-1H-tetrazole |
| Article Data: | 127 |
| Molecular Structure: | |
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|
|
| Formula: | C8H8N4 |
| Molecular Weight: | 160.178 |
| Synonyms: | 5-(Phenylmethyl)-1H-tetrazole; |
| Density: | 1.262 g/cm3 |
| Melting Point: | 117-121 °C |
| Boiling Point: | 356.6 °C at 760 mmHg |
| Flash Point: | 172.6 °C |
| Appearance: | White crysatl |
| Hazard Symbols: |
 Xn, Xi
|
| Risk Codes: | 20/21/22-36/37/38 |
| Safety: | 26-36 |
| PSA: | 54.46000 |
| LogP: | 0.79050 |
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Specification
The 5-Benzyl-1H-tetrazole, with the CAS registry number 18489-25-3, is also known as 5-(Phenylmethyl)-1H-tetrazole. It belongs to the product category of Miscellaneous. This chemical's molecular formula is C8H8N4 and molecular weight is 160.18. Its systematic name is called 5-benzyl-2H-tetrazole.
Physical properties of 5-Benzyl-1H-tetrazole: (1)ACD/LogP: 1.36; (2)ACD/LogD (pH 5.5): 0.38; (3)ACD/LogD (pH 7.4): -0.94; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 22.78; (7)ACD/KOC (pH 7.4): 1.11; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Index of Refraction: 1.615; (12)Molar Refractivity: 44.27 cm3; (13)Molar Volume: 126.8 cm3; (14)Surface Tension: 65.1 dyne/cm; (15)Density: 1.262 g/cm3; (16)Flash Point: 172.6 °C; (17)Enthalpy of Vaporization: 60.19 kJ/mol; (18)Boiling Point: 356.6 °C at 760 mmHg; (19)Vapour Pressure: 2.88E-05 mmHg at 25°C.
Preparation: this chemical can be prepared by phenylacetonitrile. This reaction will need reagent LiCl, DMF and NH4N3. The reaction temperature is 125 °C.
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Uses of 5-Benzyl-1H-tetrazole: it can be used to produce 2-benzyl-5-phenyl-[1,3,4]oxadiazole at temperature of 105 °C. This reaction time is 2.5 hours. The yield is about 88%.
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When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes and may cause damage to health. It is harmful by inhalation, in contact with skin and if swallowed. In addition, it is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing.
You can still convert the following datas into molecular structure:
(1)SMILES: n1nnnc1Cc2ccccc2
(2)InChI: InChI=1/C8H8N4/c1-2-4-7(5-3-1)6-8-9-11-12-10-8/h1-5H,6H2,(H,9,10,11,12)
(3)InChIKey: HHDRWGJJZGJSGZ-UHFFFAOYAO