1-(クロロメチル)-1H-ベンゾトリアゾール

1-(Chloromethyl)-1H-benzotriazole

HCID 3328222

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基本情報

CAS: 54187-96-1
標準SMILES: ClCn1nnc2ccccc21
InChIKey: VSEROABGEVRIRY-UHFFFAOYSA-N
分子式: C7H6ClN3
平均分子量: 167.59 g/mol
単同位体質量: 167.02502487

名称と識別子

優先名称: 1-(Chloromethyl)-1H-benzotriazole
IUPAC: 1-(chloromethyl)benzotriazole
現地名: 1-(クロロメチル)-1H-ベンゾトリアゾール
英語名: 1-(Chloromethyl)-1H-benzotriazole
分子式: C7H6ClN3
分子量: 167.6

名称と別名

1-(Chloromethyl)-1H-benzotriazole54187-96-1DTXSID00391501RefChem:427451DTXCID10342362626-505-11-(chloromethyl)benzotriazole1-(chloromethyl)-1H-benzo[d][1,2,3]triazole1-(chloromethyl)-1H-1,2,3-benzotriazoleMFCD002166491-chloromethyl-1H-benzotriazole1-Chloromethylbenzotriazole

名称をさらに表示

1-(クロロメチル)-1H-ベンゾトリアゾール1-クロロメチル-1H-ベンゾトリアゾール1-(クロロメチル)-1H-1,2,3-ベンゾトリアゾールBUTTPARK 84\02-49Chloromethylbezotriazole1-(Chloromethyl)-1H-bezotriazole1-(Chloromethyl)-1H-benzotriazole 98%1-(Chloromethyl)-1H-benzotriazole >1-(CHLOROMETHYL)-1H-BENZOTRIAZOLE 98+%

1-(chlormethyl)-1h-benzotriazoleAKOS0062214761-(Chloromethyl)-1H-benzotriazole, 98%EN300-3038221H-Benzotriazole, 1-(chloromethyl)-FT-06907201-Chloromethyl benzotriazoleSCHEMBL189740

データベース識別子

CAS: 54187-96-1
PubChem CID: 3328222
DTXSID: DTXSID00391501
EC Number: 626-505-1
Nikkaji: J465.655E

物性

構造計算による物性

XLogP: 1.9
極性表面積: 30.7 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 1
重原子数: 11
形式電荷: 0
複雑度: 142

実験および物理化学的性質

SpringerMaterials PropertiesChemical shift

物理化学的性質

融点: 136 · 136-139 °C(lit.)
沸点: 305.9 · 305.9±25.0 °C(Predicted)
比重(密度): 1.42 · 1.42±0.1 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
外見: powder to crystal
酸解離定数(Pka): 1.13 · 1.13±0.30(Predicted)
色: White to Almost white
InChI: InChI=1S/C7H6ClN3/c8-5-11-7-4-2-1-3-6(7)9-10-11/h1-4H,5H2
InChIKey: VSEROABGEVRIRY-UHFFFAOYSA-N
SMILES: N1(CCl)C2=CC=CC=C2N=N1

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesSkin Corr. 1B (100%)

安全データ

wgk: 3
ridadr: UN 3261 8/PG 2
hs_code: 2933.99.8290
risk_code: 34
hazard_code: C
safety_code: 26-27-36/37/39-45
hazard_class: 8
packing_group: II
Hazard Classifications: Eye Dam. 1Skin Corr. 1B
ストレージクラス: 8A - Combustible corrosive hazardous materials

化学と産業

応用分野 · 2 件

用途有機合成原料。

使用1-(Chloromethyl)-1H-benzotriazole can be used as a reactant: In Gewald cyclocondensation reactions. To prepare N-(benzotriazol-1-ylmethyl) heterocycles by reacting with nitrogen heterocycles. To synthesize palladium complexes for applications in Heck and Suzuki-Miyaura C-C coupling reactions. In the synthesis of 2,3-disubstituted benzofurans by treating with o-hydroxyphenyl ketones.