2-ブロモ-1-メチル-1H-イミダゾール

2-Bromo-1-methyl-1H-imidazole

HCID 2773262CAS 16681-59-7

部分構造検索類似構造を探す

基本情報

標準SMILES: Cn1ccnc1Br
InChIKey: BANOTGHIHYMTDL-UHFFFAOYSA-N
分子式: C4H5BrN2
平均分子量: 161 g/mol
単同位体質量: 159.96361026

名称と識別子

優先名称: 2-Bromo-1-methyl-1H-imidazole
IUPAC: 2-bromo-1-methylimidazole
現地名: 2-ブロモ-1-メチル-1H-イミダゾール
英語名: 2-Bromo-1-methyl-1H-imidazole
分子式: C4H5BrN2
分子量: 161

名称と別名

2-Bromo-1-methyl-1H-imidazole16681-59-7DTXSID00378317RefChem:85628DTXCID00329344627-485-72-bromo-1-methylimidazoleMFCD021795251-METHYL-2-BROMOIMIDAZOLE1H-Imidazole, 2-bromo-1-methyl-N-methyl-2-bromoimidazoleSCHEMBL213630

名称をさらに表示

1-メチル-2-ブロモ-1H-イミダゾール2-ブロモ-1-メチル-1H-イミダゾール3-METHYL-3-PHENYLBUTANOIC ACID1-Methyl-2-bromo-1H-imidazole1H-Imidazole,2-bromo-1-methyl-2-Bromo-1-methyl-1H-imidazole 97%

CHEMBL3055382-BROMO-N-METHYLIMIDAZOLE2-bromanyl-1-methyl-imidazoleimidazole, 2-bromo-1-methyl-SCHEMBL1560688SCHEMBL2047545SBB054456AKOS005258957

データベース識別子

CAS: 16681-59-7
PubChem CID: 2773262
DTXSID: DTXSID00378317
ChEMBL: CHEMBL305538
EC Number: 627-485-7
Nikkaji: J420.207D

物性

構造計算による物性

XLogP: 0.2
極性表面積: 17.8 Å²
水素結合供与体数: 0
水素結合受容体数: 1
回転可能結合数: 0
重原子数: 7
形式電荷: 0
複雑度: 66.7

物理化学的性質

沸点: 172 °C · 172 °C (lit.)
比重(密度): 1.649 g/mL · 1.649 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.5440(lit.)
闪点: 230 °F · >230 °F
貯蔵温度: -20 °C · Inert atmosphere,Store in freezer, under -20°C
外見: 液体
酸解離定数(Pka): 3.83 · 3.83±0.25(Predicted)
色: 無色透明～淡黄色～桃色
InChI: InChI=1S/C4H5BrN2/c1-7-3-2-6-4(7)5/h2-3H,1H3
InChIKey: BANOTGHIHYMTDL-UHFFFAOYSA-N
SMILES: C1(Br)N(C)C=CN=1
CAS データベース: 16681 · 16681-59-7(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302 (97.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P354+P338, P317, P321, P330, P332+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 4 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 CategoriesAcute Tox. 4 (97.7%)

安全データ

wgk: 3
hs_code: 29332990
risk_code: 22-38-41
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 26
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 1 件

使用2-Bromo-1-methyl-1H-imidazole can be used in the synthesis of the following:N-(4-methoxyphenyl)-1-methyl-1H-imidazol-2-amine via C-N coupling with p-anisidine1,2-bis[2-methyl-5-(1-methyl-1H-imidazol-2-yl)-3-thienyl]-cyclopentene, a ligand which can form bimetallic platinum(II) complex with potent cytotoxic activity