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2H-Tetrazole, 5-(4-nitrophenyl)-

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Name

2H-Tetrazole, 5-(4-nitrophenyl)-

EINECS N/A
CAS No. 16687-60-8 Density 1.534 g/cm3
PSA 100.28000 LogP 1.29810
Solubility Insoluble in water. Soluble in DMSO. Melting Point 223°C (dec.)
Formula C7H5N5O2 Boiling Point 435.3 °C at 760 mmHg
Molecular Weight 191.149 Flash Point 217.1 °C
Transport Information N/A Appearance N/A
Safety 26-36 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 16687-60-8 (5-(4-NITRO-PHENYL)-2H-TETRAZOLE) Hazard Symbols IrritantXi
Synonyms

1H-Tetrazole,5-(4-nitrophenyl)- (9CI);1H-Tetrazole, 5-(p-nitrophenyl)- (8CI);Tetrazole,5-(p-nitrophenyl)- (6CI,7CI);5-(4-Nitrophenyl)-1H-tetrazole;5-(4-Nitrophenyl)-2H-tetrazole;5-(4-Nitrophenyl)tetrazole;5-(p-Nitrophenyl)-1H-tetrazole;5-(p-Nitrophenyl)tetrazole;

Article Data 150

2H-Tetrazole, 5-(4-nitrophenyl)- Specification

This chemical is called 2H-Tetrazole, 5-(4-nitrophenyl)-, and its systematic name is 5-(4-nitrophenyl)-2H-tetrazole. With the molecular formula of C7H5N5O2, its CAS registry number is 16687-60-8. In addition, this chemical should be sealed in the ventilated and dry place, away from oxides.

Other characteristics of the 2H-Tetrazole, 5-(4-nitrophenyl)- can be summarised as followings: (1)ACD/LogP: 1.61; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.04; (4)ACD/LogD (pH 7.4): -0.39; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 4.01; (8)ACD/KOC (pH 7.4): 1.8; (9)#H bond acceptors: 7; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 89.42 Å2; (13)Index of Refraction: 1.662; (14)Molar Refractivity: 46.09 cm3; (15)Molar Volume: 124.5 cm3; (16)Polarizability: 18.27×10-24cm3; (17)Surface Tension: 84.9 dyne/cm; (18)Density: 1.534 g/cm3; (19)Flash Point: 217.1 °C; (20)Enthalpy of Vaporization: 69.16 kJ/mol; (21)Boiling Point: 435.3 °C at 760 mmHg; (22)Vapour Pressure: 8.85E-08 mmHg at 25°C.

Production method of this chemical: The 2H-Tetrazole, 5-(4-nitrophenyl)- could be obtained by the reactant of 4-nitro-benzonitrile. This reaction needs the reagents of NaN3, ZnBr2, and the solvent of H2O. The yield is 94 %. In addition, this reaction should be taken for 24 hours. The other condition is heating.

Uses of this chemical: The 2H-Tetrazole, 5-(4-nitrophenyl)- could react with acetic acid anhydride, and obtain the 2-methyl-5-(4-nitro-phenyl)-[1,3,4]oxadiazole. This reaction should be taken for half an hour. The yield is 98 %.

When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure: 
1.SMILES: [O-][N+](=O)c2ccc(c1nnnn1)cc2
2.InChI: InChI=1/C7H5N5O2/c13-12(14)6-3-1-5(2-4-6)7-8-10-11-9-7/h1-4H,(H,8,9,10,11)
3.InChIKey: MIUOBAHGBPSRKY-UHFFFAOYAE

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