5-Iodo-2,3-dihydropyridazin-3-one

HCID 16638330

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 825633-94-1
標準SMILES: O=c1cc(I)cn[nH]1
InChIKey: UZWMMCWOUBWROK-UHFFFAOYSA-N
分子式: C4H3IN2O
平均分子量: 221.98 g/mol
単同位体質量: 221.92901072

名称と識別子

優先名称: 5-Iodo-2,3-dihydropyridazin-3-one
IUPAC: 4-iodo-1H-pyridazin-6-one
英語名: 5-Iodo-2,3-dihydropyridazin-3-one
分子式: C4H3IN2O
分子量: 221.98

名称と別名

5-Iodo-2,3-dihydropyridazin-3-one5-IODO-3(2H)-PYRIDAZINONERefChem:536327866-299-2825633-94-15-Iodopyridazin-3(2H)-one4-iodo-1H-pyridazin-6-oneMFCD086936205-IODO-2H-PYRIDAZIN-3-ONE3(2H)-PYRIDAZINONE, 5-IODO-SCHEMBL15885916CS-W019630

名称をさらに表示

5-lodopyridazin-3(2H)-one5-Iodo-3(2H)-pyridazinone, 95+%5-Iodo-2,3-dihydropyridazin-3-on5-I0D0-2,3- DIHYDR0PYRIDAZIN-3-0NE

GS-3815PB18920AC-25204SY113272AMY10774SCHEMBL700125DTXSID50586263AKOS00027838

データベース識別子

CAS: 825633-94-1
PubChem CID: 16638330
DTXSID: DTXSID50586263
EC Number: 866-299-2
Nikkaji: J2.128.599D

物性

構造計算による物性

XLogP: -0.1
極性表面積: 41.5 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 0
重原子数: 8
形式電荷: 0
複雑度: 173

物理化学的性質

融点: 147 · 147-148 ºC
比重(密度): 2.4 · 2.40
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
外見: solid
酸解離定数(Pka): 10.27 · 10.27±0.40(Predicted)
InChI: InChI=1S/C4H3IN2O/c5-3-1-4(8)7-6-2-3/h1-2H,(H,7,8)
InChIKey: UZWMMCWOUBWROK-UHFFFAOYSA-N
SMILES: C1(=O)NN=CC(I)=C1

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.