4,5-ジクロロ-2-メチル-3(2H)-ピリダジノン

3(2H)-Pyridazinone, 4,5-dichloro-2-methyl-

HCID 120462

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 933-76-6
標準SMILES: Cn1ncc(Cl)c(Cl)c1=O
InChIKey: ACKBTCUMGAHRIE-UHFFFAOYSA-N
分子式: C5H4Cl2N2O
平均分子量: 179 g/mol
単同位体質量: 177.97006811

概要

4,5-Dichloro-2-methyl-3(2H)-pyridazinone is a pyridazinone.

名称と識別子

優先名称: 3(2H)-Pyridazinone, 4,5-dichloro-2-methyl-
IUPAC: 4,5-dichloro-2-methylpyridazin-3-one
現地名: 4,5-ジクロロ-2-メチル-3(2H)-ピリダジノン
英語名: 4,5-Dichloro-2-methylpyridazin-3-one
分子式: C5H4Cl2N2O
分子量: 179

名称と別名

933-76-64,5-Dichloro-2-methyl-3(2H)-pyridazinone3(2H)-Pyridazinone, 4,5-dichloro-2-methyl-BRN 0127609DTXSID802393765-24-02-00023 (Beilstein Handbook Reference)RefChem:484774DTXCID00161867628-178-04,5-dichloro-2-methylpyridazin-3(2h)-one4,5-Dichloro-2-methylpyridazin-3-oneMFCD00051686

名称をさらに表示

4,5-ジクロロ-2-メチル-3(2H)-ピリダジノン4,5-ジクロロ-2-メチルピリダジン-3(2H)-オンAKOS B029262Emorfazone int4,5-dichloro-2-methylpyridazine-3-one5-Dichloro-2-Methyl-3(2H)-pyridazinone5-Dichloro-2-methylpyridazin-3(2H)-one4,5-dichloro-2-methyl-3(2h)-pyridazinon

4,5-DICHLORO-2-METHYL-2,3-DIHYDROPYRIDAZIN-3-ONE4,5-Dichloro-2-methyl-2H-pyridazin-3-one2-Methyl-4,5-dichloro-3-pyridazinone4,5-dichloro-2-methyl-2-hydropyridazin-3-one2-Methyl-4,5-dichloro-3(2H)-pyridazinon; 4,5-Dichloro-2-methyl-2H-pyridazin-3-one4,5-dichloro-2-methyl-pyridazin-3-oneA1ENESCHEMBL979278

データベース識別子

CAS: 933-76-6
PubChem CID: 120462
DTXSID: DTXSID80239376
ChEMBL: CHEMBL3228742
ChEBI: CHEBI:194728
EC Number: 628-178-0
Nikkaji: J713.010D

物性

構造計算による物性

XLogP: 1.1
極性表面積: 32.7 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 0
重原子数: 10
形式電荷: 0
複雑度: 234

物理化学的性質

融点: 87 · 87-91 °C(lit.)
沸点: 197.2 · 197.2±50.0 °C(Predicted)
比重(密度): 1.55 · 1.55±0.1 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
溶解性: soluble in Ethanol
外見: powder to crystal
酸解離定数(Pka): -3.57 · -3.57±0.20(Predicted)
色: White to Orange to Green
InChI: InChI=1S/C5H4Cl2N2O/c1-9-5(10)4(7)3(6)2-8-9/h2H,1H3
InChIKey: ACKBTCUMGAHRIE-UHFFFAOYSA-N
SMILES: C1(=O)N(C)N=CC(Cl)=C1Cl

化学的性質

化学的特性Off-white to yellow low crystalline powder

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (97.6%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P272, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+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.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 3 (97.6%)

安全データ

wgk: 3
rtecs: UR6188000
ridadr: UN 2811 6.1/PG 3
hs_code: 29339980
risk_code: 22-36/37/38-43
hazard_code: Xn
safety_code: 26-36
hazard_class: 6.1
Hazard Classifications: Acute Tox. 3 OralEye Irrit. 2Skin Irrit. 2Skin Sens. 1STOT SE 3
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

化学と産業

応用分野

使用4,5-Dichloro-2-methyl-3(2H)-pyridazinone can be used in the synthesis of 4-amino-3(2H)-pyridazinones and 5-amino-3(2H)-pyridazinones via reaction with N-benzylaminoethanol.