CAS 5788-58-9 4,5-Dibromo-2,3-dihydropyridazin-3-one (HCID 236181)

基本情報

CAS: 5788-58-9
標準SMILES: O=c1[nH]ncc(Br)c1Br
InChIKey: AGLQURQNVJVJNB-UHFFFAOYSA-N
分子式: C4H2Br2N2O
平均分子量: 253.88 g/mol
単同位体質量: 251.85338688

名称と識別子

優先名称: 4,5-Dibromo-2,3-dihydropyridazin-3-one
IUPAC: 4,5-dibromo-1H-pyridazin-6-one
現地名: 4,5-ジブロモ-2,3-ジヒドロピリダジン-3-オン
英語名: 4,5-Dibromopyridazin-3-one
分子式: C4H2Br2N2O
分子量: 253.88

名称と別名

4,5-dibromo-2,3-dihydropyridazin-3-oneRefChem:507619654-941-24,5-dibromopyridazin-3(2h)-one5788-58-94,5-Dibromo-3(2H)-pyridazinone4,5-Dibromopyridazin-3-one4,5-dibromo-1H-pyridazin-6-oneMFCD000236414,5-Dibromopyridazin-3-ol4,5-Dibromopyridazin-3[2H]-one4,5-dibromopyridazinone

名称をさらに表示

4,5-ジブロモ-2,3-ジヒドロピリダジン-3-オン4,5-ジブロモ-3(2H)-ピリダジノン4,5-ジブロモピリダジン-3(2H)-オン4,5-ジブロモ-3(2H)-ピリダジノン, 98%4,5-Dibromo-3-pyridazone4,5-Dibromoyridazin-3-one4,5-DIBROMO-2-METHYLPYRIDA4,5-Dibromo-3[2H]-pyridazone4,5-Dibromo-3(2H)-pyridazinon4,5-DIBROMO-2H-PYRIDAZIN-3-ONE

NSC38292SCHEMBL709632NSC-38292STL573304AKOS001379670CS-W010192SY0239864,5-dibromo-2-hydropyridazin-3-one

データベース識別子

CAS: 5788-58-9
PubChem CID: 236181
DTXSID: DTXSID60284682
EC Number: 654-941-2
Nikkaji: J364.681E

物性

構造計算による物性

XLogP: 1.1
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: 9
形式電荷: 0
複雑度: 209

物理化学的性質

融点: 231 · 231-233°C
比重(密度): 2.53 · 2.53±0.1 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
外見: powder to crystal
酸解離定数(Pka): 8.39 · 8.39±0.60(Predicted)
色: White to Light yellow to Light orange
BRN: 121469 · 121469
InChI: InChI=1S/C4H2Br2N2O/c5-2-1-7-8-4(9)3(2)6/h1H,(H,8,9)
InChIKey: AGLQURQNVJVJNB-UHFFFAOYSA-N
SMILES: C1(=O)NN=CC(Br)=C1Br
CAS データベース: 5788 · 5788-58-9(CAS DataBase Reference)
NISTの化学物質情報: 4 · 4,5-Dibromo-3(2h)-pyridazinone(5788-58-9)

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (82.6%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, 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 46 reports by companies from 5 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. 3 (82.6%)

安全データ

hs_code: 2933998090
risk_code: 36/37/38
safety_code: 26-36
hazard_class: IRRITANT

化学と産業

応用分野

使用4,5-Dibromo-3(2H)-pyridazinone is used as an intermediate in the manufacture of pharmaceuticals. It is widely used in chemical research and in fine chemicals.