4-(アミノメチル)ベンゾニトリル塩酸塩

4-(Aminomethyl)benzonitrile hydrochloride

HCID 9942250

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基本情報

CAS: 15996-76-6
標準SMILES: Cl.N#Cc1ccc(CN)cc1
InChIKey: QREZLLYPLRPULF-UHFFFAOYSA-N
分子式: C8H9ClN2
平均分子量: 168.62 g/mol
単同位体質量: 168.045426

名称と識別子

優先名称: 4-(Aminomethyl)benzonitrile hydrochloride
IUPAC: 4-(aminomethyl)benzonitrile;hydrochloride
現地名: 4-(アミノメチル)ベンゾニトリル塩酸塩
英語名: 4-(Aminomethyl)benzonitrile hydrochloride
分子式: C8H9ClN2
分子量: 168.62

名称と別名

4-(Aminomethyl)benzonitrile hydrochloride15996-76-6DTXSID90433101RefChem:288463DTXCID80383929677-095-64-Cyanobenzylamine hydrochloride4-Cyanobenzylamine HCL4-(aminomethyl)benzonitrile;hydrochlorideBenzonitrile, 4-(aminomethyl)-, hydrochloride (1:1)MFCD018614724-(Aminomethyl)benzonitrile hydrochloride, 97%

名称をさらに表示

4-(アミノメチル)ベンゾニトリル塩酸塩4-シアノベンジルアミン塩酸塩α-アミノ-p-トルニトリル塩酸塩P-(アミノメチル)ベンゾニトリル塩酸塩4-(アミノメチル)ベンゾニトリル塩酸塩4-CNBAM X HCL4-CyanobenzylaMine HCl Salt4-(AMINOMETHYL)BENZONITRILE HCLα-Amino-p-tolunitrile HydrochlorideALPHA-AMINO-P-TOLUNITRILE HYDROCHLORIDEp-(Aminomethyl)benzonitrile HydrochlorideBenzonitrile,4-(aminomethyl)-, hydrochloride4-(Aminomethyl)benzonitrile hydrochloride 97%

Benzonitrile, 4-(aminomethyl)-, monohydrochloride4-Aminomethyl-benzonitrile hydrochloride4-Cyanobenzyl amine HCl4-aminomethylbenzonitrile HClSCHEMBL154002p-cyanobenzylamine hydrochlorideorb29392584-cyano-benzyl amine hydrochloride

データベース識別子

CAS: 15996-76-6
PubChem CID: 9942250
DTXSID: DTXSID90433101
EC Number: 677-095-6

物性

構造計算による物性

極性表面積: 49.8 Å²
水素結合供与体数: 2
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: 137

物理化学的性質

融点: 274 · 274-279 °C(lit.)
貯蔵温度: Inert atmosphere,Room Temperature
溶解性: DMSO（微量）、メタノール（微量）、水（微量）
外見: 個体
色: オフホワイトからイエロー
水溶解度: ほとんど透明
InChI: 1S/C8H8N2.ClH/c9-5-7-1-2-8(6-10)4-3-7;/h1-4H,5,9H2;1H
InChIKey: QREZLLYPLRPULF-UHFFFAOYSA-N
SMILES: Cl[H].NCc1ccc(cc1)C#N
CAS データベース: 15996 · 15996-76-6(CAS DataBase Reference)

化学的性質

化学的特性Solid

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (85.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 7 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)

安全データ

wgk: 3
hs_code: 29269090
risk_code: 20/21/22-36/37/38-22
safety_code: 22-24/25-36/37-26
毒劇物取締法: 劇物
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 1 件

使用4-(Aminomethyl)benzonitrile hydrochloride can be used in the synthesis of fluorescent-labeled bisbenzamidine, which can be a biochemical tool in biomedical studies. It can also be used in the synthesis of 3-(p-benzylamino)-1,2,4,5 tetrazine, used in the modification of alginate hydrogels, employed in cell engineering applications.