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4-Nitrobenzotriazole

4-Nitrobenzotriazole structure

CAS No:
6299-39-4
Formula:
C6H4N4O2
Chemical Name:
4-Nitrobenzotriazole
Synonyms:
1H-Benzotriazole,7-nitro-;1H-Benzotriazole,4-nitro-;Benzotriazole,4-nitro-;7-Nitro-1H-benzotriazole;4-Nitrobenzotriazole;4-Nitro-1H-benzotriazole;NSC 44657;4-Nitro-1H-benzo[d][1,2,3]triazole
Categories:
Organic Chemistry > Nitro Compounds

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4-Nitrobenzotriazole Basic Attributes

Molecular Weight：

164.12

Exact Mass：

164.12

EC Number：

228-579-7

UNII：

S75GE4B24J

NSC Number：

44657

DSSTox ID：

DTXSID70212198

HScode：

2933990090

Characteristics

PSA：

87.4

XLogP3：

0.9

Density：

1.6±0.1 g/cm3

Melting Point：

163-173 °C

Boiling Point：

392.7°C at 760 mmHg

Flash Point：

191.3±25.7 °C

Refractive Index：

1.761

Safety Information

Packing level：

Ⅲ

Transport codes：

3077

hazard class code：

Marks：

Precautionary statement(s)：

P201, P202, P273, P281, P308+P313, P391, P405, P501

Hazard Statements：

H340

GHS Classification：

|Danger|H340 (50%): May cause genetic defects [Danger Germ cell mutagenicity]|P201, P202, P273, P281, P308+P313, P391, P405, and P501|Aggregated GHS information provided by 2 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH Entry Terms：

4-nitrobenzotriazole

4-Nitrobenzotriazole Use and Manufacturing

Benzotriazole (2 g, 16.8 mmol) was dissolved in concentrated sulfuric acid (70 mL) and cooled to 0° C. To this was added potassium nitrate (3.44 g, 34 mmol) in small portions over 30 min. Once this had been completed, the reaction mixture was heated to 60° C. for 3 h. After cooling, the reaction mixture was poured slowly onto ice. The resultant suspension was filtered to remove the precipitate and washed thoroughly with water until the washings were consistently of pH 7. After drying, 4(7)-nitrobenzotriazole was isolated as yellow powder, 2.39 g (87percent), m.p. 218° C.; To cool solution of 2.65 mL of nitric acid and 10 mL sulfuric acid was added drop wise in a solution of 5.37 g benzotriazole in 10 mL sulfuric acid. The reaction was kept at room temperature overnight. The reaction mixture was then over ice and yellow precipitates were formed which are filtered, washed with water, and dried. The purification was done by slurrying of nitrobenzotriazole in hot acetonitrile and product was filtered.

Computed Properties

Molecular Weight:164.12
XLogP3:0.9
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:4
Exact Mass:164.03342538
Monoisotopic Mass:164.03342538
Topological Polar Surface Area:87.4
Heavy Atom Count:12
Complexity:193
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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CAS No.: 6299-39-4

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