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| CAS No.: | 51449-86-6 |
|---|---|
| Name: | 5-(2-METHYLPHENYL)-1H-TETRAZOLE |
| Article Data: | 42 |
| Molecular Structure: | |
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| Formula: | C8H8N4 |
| Molecular Weight: | 160.178 |
| Synonyms: | 1H-Tetrazole,5-(2-methylphenyl)- (9CI);Tetrazole, 5-o-tolyl- (6CI);5-(2-Methylphenyl)-1H-tetrazole;5-(2-Methylphenyl)-2H-tetrazole;5-(o-Methylphenyl)tetrazole;5-o-Tolyltetrazole;1H-tetrazole, 5-(2-methylphenyl)-;5-(2-METHYLPHENYL)-1H-TETRAZOLE;5-o-Tolyl-2H-tetrazole;2H-tetrazole, 5-(2-methylphenyl)-;5-(o-Tolyl)-1H-tetrazole; |
| EINECS: | -0 |
| Density: | 1.241 g/cm3 |
| Melting Point: | 151-154°C |
| Boiling Point: | 343 °C at 760 mmHg |
| Flash Point: | 164.4 °C |
| Hazard Symbols: | R36/37/38:Irritating to eyes, respiratory system and skin.; |
| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 54.46000 |
| LogP: | 1.17510 |
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Specification
The 2H-Tetrazole,5-(2-methylphenyl)-, with the CAS registry number 51449-86-6, has the systematic name of 5-(2-methylphenyl)-2H-tetrazole. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C8H8N4.
The characteristics of 2H-Tetrazole,5-(2-methylphenyl)- are as followings: (1)ACD/LogP: 2.11; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.04; (4)ACD/LogD (pH 7.4): 0.15; (5)ACD/BCF (pH 5.5): 2; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 28.33; (8)ACD/KOC (pH 7.4): 3.69; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 43.6 Å2; (13)Index of Refraction: 1.604; (14)Molar Refractivity: 44.37 cm3; (15)Molar Volume: 128.9 cm3; (16)Polarizability: 17.59×10-24cm3; (17)Surface Tension: 60.8 dyne/cm; (18)Density: 1.241 g/cm3; (19)Flash Point: 164.4 °C; (20)Enthalpy of Vaporization: 58.68 kJ/mol; (21)Boiling Point: 343 °C at 760 mmHg; (22)Vapour Pressure: 7.24E-05 mmHg at 25°C.
Preparation of 2H-Tetrazole,5-(2-methylphenyl)-: This chemical can be prepared by 5-phenyl-1(2)H-tetrazole and iodomethane. The reaction will need reagent TMEDA and sec-BuLi, and the menstruum tetrahydrofuran. The reaction time is 1 hour, and the yield is about 83%.
Uses of 2H-Tetrazole,5-(2-methylphenyl)-: It can react with iodomethane to produce 2-methyl-5-o-tolyl-2H-tetrazole and 1-methyl-5-o-tolyl-1H-tetrazole. This reaction will need reagent sodium hydroxide, and the menstruum ethanol and H2O. The reaction time is 12 hours with heating, and the yield is about 48.3%.
You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: n1nnnc1c2c(cccc2)C
(2)InChI: InChI=1/C8H8N4/c1-6-4-2-3-5-7(6)8-9-11-12-10-8/h2-5H,1H3,(H,9,10,11,12)
(3)InChIKey: MTBUOESFHRORQT-UHFFFAOYAK