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1-Aminobenzotriazole

1-Aminobenzotriazole structure

CAS No:
1614-12-6
Formula:
C6H6N4
Chemical Name:
1-Aminobenzotriazole
Synonyms:
1H-Benzotriazol-1-amine;1H-Benzotriazole,1-amino-;1-Aminobenzotriazole;1-Benzotriazolylamine;NSC 114498;NSC 656987;3-Aminobenzotriazole;1-Amino-1,2,3-benzotriazole;1H-Benzo[d][1,2,3]triazol-1-amine;1H-1,2,3-Benzotriazol-1-amine
Categories:
Specialty Chemicals

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Description

yellow to beige or light brown crystalline powder

1-Aminobenzotriazole Basic Attributes

Molecular Weight：

134.14

Exact Mass：

134.14

UNII：

9EFF75BJ1O

NSC Number：

656987|114498

DSSTox ID：

DTXSID80167140

HScode：

29349990

Characteristics

PSA：

56.7

XLogP3：

0.9

Appearance：

Yellow to beige or light brown Crystalline Powder

Density：

1.2769 (rough estimate)

Melting Point：

84 °C

Boiling Point：

237.24°C (rough estimate)

Flash Point：

146.9±23.2 °C

Refractive Index：

1.7000 (estimate)

Water Solubility：

H2O: slightly soluble

Vapor Pressure：

0.000341mmHg at 25°C

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

36/37/38

safety instructions：

26-36-37/39

RTECS Number：

DM1235000

Marks：

Hazard note：

Irritant

Precautionary statement(s)：

P261-P305 + P351 + P338

Hazard Statements：

H315-H319-H335

GHS Classification：

|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 104 companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH Entry Terms：

1-ABTZ

1-Aminobenzotriazole Use and Manufacturing

To a solution of benzotriazole (5 g, 42.01 mmol) and potassium hydroxide (1 1 .76 g, 0.21 mol) in water (50 mL) was added hydroxylamine-O-sulfonic acid (9.49 g, 84.02 mmol) in several portions and the temperature of the reaction mixture was kept below 50°C. After the addition, the mixture was stirred at room temperature for 2 hours. The resulting precipitate was removed by filtration and washed thoroughly with EtOAc. The filtrate was concentrated under reduced pressure. The residue was purified by silica gel chromatography using Petroleum Ether:EtOAc (300:1 ) as eluting solvents to afford 1 H-benzo[cfl[1 , 2, 3]triazol-1-amine as a white solid (1.52 g, 27percent). MS (ESI) m/z: 135 [M+H]To a solution of benzotriazole (5 g, 42.01 mmol) and potassium hydroxide (1 1 .76 g, 0.21 mol) in water (50 mL) was added hydroxylamine-O-sulfonic acid (9.49 g, 84.02 mmol) in several portions and the temperature of the reaction mixture was kept below 50C. After the addition, the mixture was stirred at room temperature for 2 hours. The resulting precipitate was removed by filtration and washed thoroughly with EtOAc. The filtrate was concentrated under reduced pressure. The residue was purified by silica gel chromatography using Petroleum Ether:EtOAc (300:1 ) as eluting solvents to afford 1 H-benzo[cfl[1 , 2, 3]triazol-1-amine as a white solid (1.52 g, 27%). MS (ESI) m/z: 135 [M+H]+.

Computed Properties

Molecular Weight:134.14
XLogP3:0.9
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Exact Mass:134.059246208
Monoisotopic Mass:134.059246208
Topological Polar Surface Area:56.7
Heavy Atom Count:10
Complexity:127
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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1-Aminobenzotriazole

CAS No.: 1614-12-6

Content: 99.00%

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