2-ヨードイミダゾール

2-iodo-1H-imidazole

HCID 2773468

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 3034-62-6
標準SMILES: Ic1ncc[nH]1
InChIKey: MHHDMDLNVVCTAJ-UHFFFAOYSA-N
分子式: C3H3IN2
平均分子量: 193.97 g/mol
単同位体質量: 193.9341

名称と識別子

優先名称: 2-iodo-1H-imidazole
IUPAC: 2-iodo-1H-imidazole
現地名: 2-ヨードイミダゾール
英語名: 2-Iodoimidazole
分子式: C3H3IN2
分子量: 193.97

名称と別名

2-iodo-1H-imidazoleRefChem:473664627-466-32-Iodoimidazole3034-62-61H-Imidazole, 2-iodo-MFCD00159701iodoimidazoleCHEMBL45354402-Iodoimidazole, 97%SCHEMBL8970SCHEMBL2352737

名称をさらに表示

2-ヨードイミダゾール2-ヨード-1H-イミダゾール2-ヨードイミダゾール, 96%2-lodo-1H-imidazole2-Iodoimidazole 97%

DTXSID00378478MHHDMDLNVVCTAJ-UHFFFAOYSA-NBDBM50622814SBB054450AKOS005255524AB04195AC-1054PS-3338

データベース識別子

CAS: 3034-62-6
PubChem CID: 2773468
DTXSID: DTXSID00378478
ChEMBL: CHEMBL4535440
EC Number: 627-466-3
Nikkaji: J1.859.061A

物性

構造計算による物性

XLogP: 0.5
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: 182 · 182-186°C
沸点: 299.3 · 299.3±23.0 °C(Predicted)
比重(密度): 2.335 · 2.335±0.06 g/cm3(Predicted)
貯蔵温度: 2 · Keep in dark place,Inert atmosphere,2-8°C
外見: solid
酸解離定数(Pka): 11.46 · 11.46±0.10(Predicted)
色: white
InChI: 1S/C3H3IN2/c4-3-5-1-2-6-3/h1-2H,(H,5,6)
InChIKey: MHHDMDLNVVCTAJ-UHFFFAOYSA-N
SMILES: Ic1ncc[nH]1
CAS データベース: 3034 · 3034-62-6(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 6 件

This chemical does not meet GHS hazard criteria for 84.4% (38 of 45) of all reports.

Warning

H315 (15.6%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (15.6%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (15.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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

Aggregated GHS information provided per 45 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 38 of 45 reports by companies.；There are 3 notifications provided by 7 of 45 reports by companies with hazard statement code(s).；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 CategoriesSkin Irrit. 2 (15.6%)；Eye Irrit. 2A (15.6%)；STOT SE 3 (15.6%)

安全データ

wgk: 3
hs_code: 2933299090
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 22-24/25
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

使用Reactant involved in:Alkylation leading to alkyl derivatives with antibacterial activityIodination of N-tritylimidazolePhotochemical intramolecular aromatic substitutionsSynthesis of cyclopentapyrazines using thermolysis