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Home > Encyclopedia > 1-BENZYL-1H-BENZOTRIAZOLE

1-BENZYL-1H-BENZOTRIAZOLE

1-BENZYL-1H-BENZOTRIAZOLE structure

1-BENZYL-1H-BENZOTRIAZOLE 

structure
  • CAS No:

    4706-43-8

  • Formula:

    C13H11N3

  • Chemical Name:

    1-BENZYL-1H-BENZOTRIAZOLE

  • Synonyms:

    1-Benzyl-1H-benzo[d][1,2,3]triazole;1-Benzylbenzotriazole;1-Benzyl-1H-benzotriazole;1-Benzyl-1H-1,2,3-benzotriazole;1H-Benzotriazole, 1-benzyl-;1H-Benzotriazole, 1-(phenylmethyl)-;1-Benzyl-1,2,3-benzotriazole;CHEMBL1884989;[phenylmethyl]-1H-benzotriazole;(Phenylmethyl)-1H-benzotriazole

1-BENZYL-1H-BENZOTRIAZOLE Basic Attributes

209.24654

209.095

DTXSID90334583

2933990090

Characteristics

30.7

2.9

10.8 [ug/mL]

Safety Information

P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, P501

H302

|Warning|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 38 companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

1-BENZYL-1H-BENZOTRIAZOLE Use and Manufacturing

General procedure: To the mixture of benzotriazole 10mmol and 40mmol sodium hydroxide, 8-10mLN, N-dimethylformamide was added. Corresponding 10mmol of alkyl halides were added and stirred for 30min [21, 22]. The mixture was washed with water. 1- and 2-alkyl substituted derivatives were separated using column chromatography (Silica gel 200-400, Petroleum ether: Chloroform, 80:20).(Phenylmethyl)-1H-benzotriazole (Phenylmethyl)-1H-benzotriazole was prepared from 1H-benzotriazole (11.91 g, 0.100 mol) and benzyl chloride as in for 1 hour to give the title compound and (phenylmethyl)-2H-benzotriazole in a ratio of 75:25. Workup and two recrystallizations gives the pure 1H-isomer: mp 117-119 C. (CH3 CN); (lit.1 mp 114-117 C.; lit.2, 3 mp 115-116 C.). 1 Claramunt, R. M.; Elguero, J.; Garceran, R. Heterocycles 1985, 23, 2895. 2 Marky, M; Schmid, H; Hansen, H. J. Helv. Chim. Acta 1979, 62, 2129.

Computed Properties

Molecular Weight:209.25
XLogP3:2.9
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:2
Exact Mass:209.095297364
Monoisotopic Mass:209.095297364
Topological Polar Surface Area:30.7
Heavy Atom Count:16
Complexity:225
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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