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