CAS No.6299-39-4,4-NITRO-1H-1,2,3-BENZOTRIAZOLE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	6299-39-4
Name:	4-NITRO-1H-1,2,3-BENZOTRIAZOLE
Article Data:	28

Formula:	C₆H₄N₄O₂
Molecular Weight:	164.123
Synonyms:	1H-Benzotriazole,4-nitro- (8CI,9CI);Benzotriazole, 4-nitro- (6CI,7CI);4-Nitro-1H-benzo[d][1,2,3]triazole;4-Nitro-1H-benzotriazole;4-Nitrobenzotriazole;7-Nitro-1H-benzotriazole;NSC 44657;
EINECS:	228-579-7
Density:	1.638 g/cm³
Melting Point:	163-173 °C
Boiling Point:	392.7 °C at 760 mmHg
Flash Point:	191.3 °C
Hazard Symbols:	Xi
PSA:	87.39000
LogP:	1.38930

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Specification

The 1H-Benzotriazole, 7-nitro-, with the CAS registry number of 6299-39-4, is also known as 4-Nitro-1H-1, 2, 3-benzotriazole and Nitro-1H-benzotriazole. Its EINECS registry number is 228-579-7. This chemical's molecular formula is C₆H₄N₄O₂ and molecular weight is 164.12. What's more, its IUPAC name is 4-Nitro-2H-benzotriazole.

Physical properties about 1H-Benzotriazole, 7-nitro- are: (1)ACD/LogP: 0.87; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.77; (4)ACD/LogD (pH 7.4): -0.38; (5)ACD/BCF (pH 5.5): 2.16; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 56.72; (8)ACD/KOC (pH 7.4): 4; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 76.53 Å²; (13)Index of Refraction: 1.761; (14)Molar Refractivity: 41.25 cm³; (15)Molar Volume: 100.1 cm³; (16)Polarizability: 16.35×10^-24 cm³; (17)Surface Tension: 97.1 dyne/cm; (18)Density: 1.638 g/cm³; (19)Flash Point: 191.3 °C; (20)Enthalpy of Vaporization: 64.24 kJ/mol; (21)Boiling Point: 392.7 °C at 760 mmHg; (22)Vapour Pressure: 2.25E-06 mmHg at 25°C.

Preparation: this chemical is prepared by 1H-Benzotriazole at microwave irradiation. The reaction needs reagent Cu(NO₃)₂. Meanwhile, it needs solvents Acetic acid and H₂O.The reaction time is 120 seconds. The yield is about 50 %.

Uses: it is used to produce other chemicals. For example, it is used to produce 2-Methyl-4-nitro-2H-benzotriazole. This reaction needs reagent aq. Sodium hydroxide. The yield is about 32 %.

You can still convert the following datas into molecular structure:
(1) SMILES: [O-][N+](=O)c1cccc2nnnc12
(2) InChI: InChI=1/C6H4N4O2/c11-10(12)5-3-1-2-4-6(5)8-9-7-4/h1-3H,(H,7,8,9)
(3) InChIKey: UTMDJGPRCLQPBT-UHFFFAOYAG