2-ブロモ-1H-イミダゾール

2-Bromo-1H-imidazole

HCID 2773261

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 16681-56-4
標準SMILES: Brc1ncc[nH]1
InChIKey: AXHRGVJWDJDYPO-UHFFFAOYSA-N
分子式: C3H3BrN2
平均分子量: 146.97 g/mol
単同位体質量: 145.94796

名称と識別子

優先名称: 2-Bromo-1H-imidazole
IUPAC: 2-bromo-1H-imidazole
現地名: 2-ブロモ-1H-イミダゾール
英語名: 2-Bromo-1H-imidazole
分子式: C3H3BrN2
分子量: 146.97

名称と別名

2-Bromo-1H-imidazole16681-56-4DTXSID40378316RefChem:256932DTXCID40329343626-352-02-BromoimidazoleMFCD02179526bromoimidazoleCHEMBL2920422-bromoimidazol2-bromo imidazole

名称をさらに表示

2-ブロモ-1H-イミダゾール2-ブロモ-1H-イミダゾール臭化物mo-1H-imidazolebroMo-1H-iMidazole1H-Imidazole, 2-bromo-Etomidate Impurity 1112-Bromo-1H-imidazole 98%1H-Imidazole,2-bromo-(9CI)2-Bromo-1H-Imidazole(WX637273)

ZCIimidazole, 2-bromo-SCHEMBL68370SCHEMBL2041196SCHEMBL2043331SCHEMBL20439202-Bromo-1H-imidazole, 97%BDBM50622813

データベース識別子

CAS: 16681-56-4
PubChem CID: 2773261
DTXSID: DTXSID40378316
ChEMBL: CHEMBL292042
EC Number: 626-352-0
Nikkaji: J420.209K

物性

構造計算による物性

XLogP: 1.1
極性表面積: 28.7 Å²
水素結合供与体数: 1
水素結合受容体数: 1
回転可能結合数: 0
重原子数: 6
形式電荷: 0
複雑度: 48

物理化学的性質

融点: 197 · 197-202 °C
沸点: 273.1 · 273.1±23.0 °C(Predicted)
比重(密度): 1.904 · 1.904±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
酸解離定数(Pka): 11.23 · 11.23±0.10(Predicted)
外見: solid
色: White to off-white
水溶解度: 水にわずかに溶ける。
InChI: InChI=1S/C3H3BrN2/c4-3-5-1-2-6-3/h1-2H,(H,5,6)
InChIKey: AXHRGVJWDJDYPO-UHFFFAOYSA-N
SMILES: C1(Br)NC=CN=1
CAS データベース: 16681 · 16681-56-4(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (97.6%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (95.2%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H335 (97.6%): 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+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 5 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.