CAS No.16687-60-8,5-(4-NITRO-PHENYL)-2H-TETRAZOLE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	16687-60-8
Name:	5-(4-NITRO-PHENYL)-2H-TETRAZOLE
Article Data:	150

Formula:	C₇H₅N₅O₂
Molecular Weight:	191.149
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;
Density:	1.534 g/cm³
Melting Point:	223°C (dec.)
Boiling Point:	435.3 °C at 760 mmHg
Flash Point:	217.1 °C
Solubility:	Insoluble in water. Soluble in DMSO.
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36
PSA:	100.28000
LogP:	1.29810

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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